1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea

C71H98N12O7 — CID 143662164

IUPAC1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(CCN3C(=O)C(c4cc(NC(=O)NC5CCCCC5)ccc4CCN4C(=O)C(c5cc(NC(=O)NC(C)C)ccc5C)CC5CNC(C)CC54)CC4CNC(C)CC43)c(C3CC4CNC(C)CC4N(C)C3=O)c2)c(C)c1
InChIInChI=1S/C71H98N12O7/c1-40(2)75-69(87)77-52-18-15-41(3)56(34-52)59-32-49-38-73-44(6)29-64(49)82(67(59)85)25-24-47-17-19-53(78-70(88)76-51-13-11-10-12-14-51)36-58(47)61-33-50-39-74-45(7)30-65(50)83(68(61)86)26-23-46-16-20-54(79-71(89)80-62-22-21-55(90-9)27-42(62)4)35-57(46)60-31-48-37-72-43(5)28-63(48)81(8)66(60)84/h15-22,27,34-36,40,43-45,48-51,59-61,63-65,72-74H,10-14,23-26,28-33,37-39H2,1-9H3,(H2,75,77,87)(H2,76,78,88)(H2,79,80,89)
InChIKeyHNWYSZJBQBTPHR-UHFFFAOYSA-N
MW1231.64 g/mol
LogP10.10
Rot. Bonds16

About 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea

1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea (PubChem CID 143662164) has the molecular formula C71H98N12O7 and a molecular weight of 1231.64 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea
PubChem CID143662164
Molecular FormulaC71H98N12O7
Molecular Weight1231.64 g/mol
Exact Mass1230.77
IUPAC Name1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(CCN3C(=O)C(c4cc(NC(=O)NC5CCCCC5)ccc4CCN4C(=O)C(c5cc(NC(=O)NC(C)C)ccc5C)CC5CNC(C)CC54)CC4CNC(C)CC43)c(C3CC4CNC(C)CC4N(C)C3=O)c2)c(C)c1
InChIInChI=1S/C71H98N12O7/c1-40(2)75-69(87)77-52-18-15-41(3)56(34-52)59-32-49-38-73-44(6)29-64(49)82(67(59)85)25-24-47-17-19-53(78-70(88)76-51-13-11-10-12-14-51)36-58(47)61-33-50-39-74-45(7)30-65(50)83(68(61)86)26-23-46-16-20-54(79-71(89)80-62-22-21-55(90-9)27-42(62)4)35-57(46)60-31-48-37-72-43(5)28-63(48)81(8)66(60)84/h15-22,27,34-36,40,43-45,48-51,59-61,63-65,72-74H,10-14,23-26,28-33,37-39H2,1-9H3,(H2,75,77,87)(H2,76,78,88)(H2,79,80,89)
InChIKeyHNWYSZJBQBTPHR-UHFFFAOYSA-N
XLogP10.10
TPSA229.64 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.64
LogP ≤ 510.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea with MolForge

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Related Compounds

7-(4-methoxyphenyl)-4,8,9-triphenyl-3,4-dihydro-1H-pyrido[3,4-g]quinazoline-2,6-dione
CID 16098222
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CID 134804547
7-[[[(2S)-2-(4-fluorophenyl)piperidin-3-yl]amino]methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one;6-methoxy-1,3-dimethyl-7-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-3,4-dihydroquinolin-2-one;6-methoxy-1-methyl-7-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]quinolin-2-one;6-methoxy-7-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one
CID 157090065
(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
CID 157273754
1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158024461
N-[3-[(2S,4R)-1-acetyl-4-[4-(1,1-difluoroethoxy)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-4-[4-[3-(dimethylamino)-2-oxopropyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-[2-(1-methylpiperidin-4-yl)-2-oxoethyl]anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide;N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(2-methylprop-2-enyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclopropanecarboxamide
CID 158617186
1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 161462243
N-(3-fluoro-4-methoxyphenyl)-4-(5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl)cyclohexane-1-carboxamide
CID 172385356
2-[4-Fluoro-3-[5-[2-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-propylphenyl]phenyl]-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687514
7-[[(2-Benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one
CID 21705425
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide
CID 157278471
6-Methoxy-4-phenyl-3-piperidin-4-yl-1,4-dihydroquinazolin-2-one;6-methoxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 159991824

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea (CID 143662164) is 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(CCN3C(=O)C(c4cc(NC(=O)NC5CCCCC5)ccc4CCN4C(=O)C(c5cc(NC(=O)NC(C)C)ccc5C)CC5CNC(C)CC54)CC4CNC(C)CC43)c(C3CC4CNC(C)CC4N(C)C3=O)c2)c(C)c1.
What is the InChIKey of 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea?
The InChIKey is HNWYSZJBQBTPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H98N12O7/c1-40(2)75-69(87)77-52-18-15-41(3)56(34-52)59-32-49-38-73-44(6)29-64(49)82(67(59)85)25-24-47-17-19-53(78-70(88)76-51-13-11-10-12-14-51)36-58(47)61-33-50-39-74-45(7)30-65(50)83(68(61)86)26-23-46-16-20-54(79-71(89)80-62-22-21-55(90-9)27-42(62)4)35-57(46)60-31-48-37-72-43(5)28-63(48)81(8)66(60)84/h15-22,27,34-36,40,43-45,48-51,59-61,63-65,72-74H,10-14,23-26,28-33,37-39H2,1-9H3,(H2,75,77,87)(H2,76,78,88)(H2,79,80,89).
What are the key properties of 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea?
1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea has a molecular weight of 1231.64 g/mol, XLogP of 10.10, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-[1-[2-[2-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]ethyl]-7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl]-4-[2-[7-methyl-3-[2-methyl-5-(propan-2-ylcarbamoylamino)phenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethyl]phenyl]urea is sourced from PubChem (CID 143662164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).