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

C27H33NO4 — CID 124762887

IUPACN-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide
SMILESCOc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)C3CCCC3)c1)O[C@H]1CCCC[C@@H]21
InChIInChI=1S/C27H33NO4/c1-30-22-14-15-23(31-2)25-24(22)20-12-5-6-13-21(20)32-26(25)18-10-7-11-19(16-18)28-27(29)17-8-3-4-9-17/h7,10-11,14-17,20-21,26H,3-6,8-9,12-13H2,1-2H3,(H,28,29)/t20-,21+,26+/m1/s1
InChIKeyGXAPBFIBEHYHFO-SWYRRKHMSA-N
MW435.56 g/mol
LogP5.98
Rot. Bonds5

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

N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide (PubChem CID 124762887) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide
PubChem CID124762887
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC NameN-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide
SMILESCOc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)C3CCCC3)c1)O[C@H]1CCCC[C@@H]21
InChIInChI=1S/C27H33NO4/c1-30-22-14-15-23(31-2)25-24(22)20-12-5-6-13-21(20)32-26(25)18-10-7-11-19(16-18)28-27(29)17-8-3-4-9-17/h7,10-11,14-17,20-21,26H,3-6,8-9,12-13H2,1-2H3,(H,28,29)/t20-,21+,26+/m1/s1
InChIKeyGXAPBFIBEHYHFO-SWYRRKHMSA-N
XLogP5.98
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(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
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-[(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-(cyclopentanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880084
N-[3-(cyclohexanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880083
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
N-(3-benzyl-4-methoxyphenyl)cyclopentanecarboxamide
CID 27038654
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-2,5-dimethoxybenzamide
CID 55894677

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide?
The IUPAC name of 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) is N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide is COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)C3CCCC3)c1)O[C@H]1CCCC[C@@H]21.
What is the InChIKey of N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide?
The InChIKey is GXAPBFIBEHYHFO-SWYRRKHMSA-N. The full InChI is InChI=1S/C27H33NO4/c1-30-22-14-15-23(31-2)25-24(22)20-12-5-6-13-21(20)32-26(25)18-10-7-11-19(16-18)28-27(29)17-8-3-4-9-17/h7,10-11,14-17,20-21,26H,3-6,8-9,12-13H2,1-2H3,(H,28,29)/t20-,21+,26+/m1/s1.
What are the key properties of N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide?
N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide has a molecular weight of 435.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 124762887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).