N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide

C30H33NO5 — CID 51508109

IUPACN-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide
SMILESCOc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@H]1CCCC[C@@H]21
InChIInChI=1S/C30H33NO5/c1-18-9-7-13-22(28(18)35-4)30(32)31-20-11-8-10-19(17-20)29-27-25(34-3)16-15-24(33-2)26(27)21-12-5-6-14-23(21)36-29/h7-11,13,15-17,21,23,29H,5-6,12,14H2,1-4H3,(H,31,32)/t21-,23+,29-/m1/s1
InChIKeyZVCZEKJNLGZTLU-XZFDQLJLSA-N
MW487.60 g/mol
LogP6.42
Rot. Bonds6

About N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide

N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide (PubChem CID 51508109) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide
PubChem CID51508109
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC NameN-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide
SMILESCOc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@H]1CCCC[C@@H]21
InChIInChI=1S/C30H33NO5/c1-18-9-7-13-22(28(18)35-4)30(32)31-20-11-8-10-19(17-20)29-27-25(34-3)16-15-24(33-2)26(27)21-12-5-6-14-23(21)36-29/h7-11,13,15-17,21,23,29H,5-6,12,14H2,1-4H3,(H,31,32)/t21-,23+,29-/m1/s1
InChIKeyZVCZEKJNLGZTLU-XZFDQLJLSA-N
XLogP6.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide with MolForge

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Related Compounds

N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 51508110
N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide
CID 124762887
methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate
CID 124763038
N-[3-[(4aR,6R,10bR)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 100808931
N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 124768547
3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
CID 40823514
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-3-methylbenzamide
CID 2996052
2,3-dimethoxy-N-(3-methoxyphenyl)benzamide
CID 912443
N-[3-(cyclopentanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880084
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
N-[3-(cyclohexanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880083

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide (CID 51508109) is N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide is COc1ccc(OC)c2c1[C@@H](c1cccc(NC(=O)c3cccc(C)c3OC)c1)O[C@H]1CCCC[C@@H]21.
What is the InChIKey of N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide?
The InChIKey is ZVCZEKJNLGZTLU-XZFDQLJLSA-N. The full InChI is InChI=1S/C30H33NO5/c1-18-9-7-13-22(28(18)35-4)30(32)31-20-11-8-10-19(17-20)29-27-25(34-3)16-15-24(33-2)26(27)21-12-5-6-14-23(21)36-29/h7-11,13,15-17,21,23,29H,5-6,12,14H2,1-4H3,(H,31,32)/t21-,23+,29-/m1/s1.
What are the key properties of N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide?
N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide has a molecular weight of 487.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 51508109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).