N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide

C24H36N2O4 — CID 144877009

IUPACN-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide
SMILESCCC(=O)N[C@H]1CC2(O)C(C)N(CC3CC3)CC[C@]2(c2cc(O)ccc2C)CC1O
InChIInChI=1S/C24H36N2O4/c1-4-22(29)25-20-12-24(30)16(3)26(14-17-6-7-17)10-9-23(24,13-21(20)28)19-11-18(27)8-5-15(19)2/h5,8,11,16-17,20-21,27-28,30H,4,6-7,9-10,12-14H2,1-3H3,(H,25,29)/t16?,20-,21?,23+,24?/m0/s1
InChIKeyBKMQAPGFHIPXPQ-GRHKTECWSA-N
MW416.56 g/mol
LogP2.22
Rot. Bonds5

About N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide

N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide (PubChem CID 144877009) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide.

Molecular Properties

Compound NameN-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide
PubChem CID144877009
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC NameN-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide
SMILESCCC(=O)N[C@H]1CC2(O)C(C)N(CC3CC3)CC[C@]2(c2cc(O)ccc2C)CC1O
InChIInChI=1S/C24H36N2O4/c1-4-22(29)25-20-12-24(30)16(3)26(14-17-6-7-17)10-9-23(24,13-21(20)28)19-11-18(27)8-5-15(19)2/h5,8,11,16-17,20-21,27-28,30H,4,6-7,9-10,12-14H2,1-3H3,(H,25,29)/t16?,20-,21?,23+,24?/m0/s1
InChIKeyBKMQAPGFHIPXPQ-GRHKTECWSA-N
XLogP2.22
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide with MolForge

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Related Compounds

2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide
CID 123491728
(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
CID 118203357
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888
[(1R,4aS,6R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]methylurea
CID 126490783
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
N-[2-[(4R)-1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]ethyl]formamide
CID 144643880
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
(4aS)-N-carbamoyl-2-(cyclopropylmethyl)-N-ethyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
CID 144643769
7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-N-(1-phenylpropan-2-yl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;formamide
CID 144643714
N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 126490733

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide?
The IUPAC name of N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide (CID 144877009) is N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide.
What is the SMILES notation for N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide?
The canonical SMILES for N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide is CCC(=O)N[C@H]1CC2(O)C(C)N(CC3CC3)CC[C@]2(c2cc(O)ccc2C)CC1O.
What is the InChIKey of N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide?
The InChIKey is BKMQAPGFHIPXPQ-GRHKTECWSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-4-22(29)25-20-12-24(30)16(3)26(14-17-6-7-17)10-9-23(24,13-21(20)28)19-11-18(27)8-5-15(19)2/h5,8,11,16-17,20-21,27-28,30H,4,6-7,9-10,12-14H2,1-3H3,(H,25,29)/t16?,20-,21?,23+,24?/m0/s1.
What are the key properties of N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide?
N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide has a molecular weight of 416.56 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide is sourced from PubChem (CID 144877009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).