N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

C46H45F3N12O4 — CID 134364693

IUPACN-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCNC(=O)C1=CC2=C(C(=CN=C2N3C1=NC4=C3C=C(C=C4)C(F)(F)F)CNC(=O)C5=CC6=C(C=CN=C6N7C5=NC8=CC9=C(C=C87)OCO9)N1CCCN(CC1)C)N1CCCN(CC1)C
InChIInChI=1S/C46H45F3N12O4/c1-50-44(62)30-20-29-39(59-13-5-11-57(3)15-17-59)26(23-52-41(29)60-35-18-27(46(47,48)49)6-7-32(35)54-42(30)60)24-53-45(63)31-19-28-34(58-12-4-10-56(2)14-16-58)8-9-51-40(28)61-36-22-38-37(64-25-65-38)21-33(36)55-43(31)61/h6-9,18-23H,4-5,10-17,24-25H2,1-3H3,(H,50,62)(H,53,63)
InChIKeyPUMYTRPBBDGEHD-UHFFFAOYSA-N
MW886.90 g/mol
LogP7.00
Rot. Bonds6

About N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (PubChem CID 134364693) has the molecular formula C46H45F3N12O4 and a molecular weight of 886.90 g/mol. Its IUPAC name is N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.

Molecular Properties

Compound NameN-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
PubChem CID134364693
Molecular FormulaC46H45F3N12O4
Molecular Weight886.90 g/mol
Exact Mass886.36
IUPAC NameN-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCNC(=O)C1=CC2=C(C(=CN=C2N3C1=NC4=C3C=C(C=C4)C(F)(F)F)CNC(=O)C5=CC6=C(C=CN=C6N7C5=NC8=CC9=C(C=C87)OCO9)N1CCCN(CC1)C)N1CCCN(CC1)C
InChIInChI=1S/C46H45F3N12O4/c1-50-44(62)30-20-29-39(59-13-5-11-57(3)15-17-59)26(23-52-41(29)60-35-18-27(46(47,48)49)6-7-32(35)54-42(30)60)24-53-45(63)31-19-28-34(58-12-4-10-56(2)14-16-58)8-9-51-40(28)61-36-22-38-37(64-25-65-38)21-33(36)55-43(31)61/h6-9,18-23H,4-5,10-17,24-25H2,1-3H3,(H,50,62)(H,53,63)
InChIKeyPUMYTRPBBDGEHD-UHFFFAOYSA-N
XLogP7.00
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms65
Complexity1720

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.90
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide with MolForge

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Related Compounds

[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;[4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 159632316
N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 122523515
10-methoxy-N-methyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122525176
16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 122525183
N-ethyl-10-methoxy-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122679410
N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 155061085
CID 157085395
CID 157085395
N,10-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile;N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 157320691
9,10-difluoro-N,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;N,10-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile;N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 157572362
N,10-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile;N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 157738030
[4-(1,3-benzodioxol-5-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone;6-N,9-dimethyl-2-N-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(3,4-dimethylphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;[4-(4-fluoroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone;N-(4-fluorophenyl)-6-methoxy-9-methyl-5,6,7,8-tetrahydrocarbazol-2-amine
CID 158285138
N,10-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-ethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-10-fluoro-N-methylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
CID 158681475

Frequently Asked Questions

What is the IUPAC name of N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The IUPAC name of N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (CID 134364693) is N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.
What is the SMILES notation for N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The canonical SMILES for N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is CNC(=O)C1=CC2=C(C(=CN=C2N3C1=NC4=C3C=C(C=C4)C(F)(F)F)CNC(=O)C5=CC6=C(C=CN=C6N7C5=NC8=CC9=C(C=C87)OCO9)N1CCCN(CC1)C)N1CCCN(CC1)C.
What is the InChIKey of N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The InChIKey is PUMYTRPBBDGEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F3N12O4/c1-50-44(62)30-20-29-39(59-13-5-11-57(3)15-17-59)26(23-52-41(29)60-35-18-27(46(47,48)49)6-7-32(35)54-42(30)60)24-53-45(63)31-19-28-34(58-12-4-10-56(2)14-16-58)8-9-51-40(28)61-36-22-38-37(64-25-65-38)21-33(36)55-43(31)61/h6-9,18-23H,4-5,10-17,24-25H2,1-3H3,(H,50,62)(H,53,63).
What are the key properties of N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide has a molecular weight of 886.90 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(methylcarbamoyl)-4-(4-methyl-1,4-diazepan-1-yl)-10-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridin-3-yl]methyl]-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is sourced from PubChem (CID 134364693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).