N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide

C26H39NO — CID 122190108

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C3CCCC3)CCC[C@]21C
InChIInChI=1S/C26H39NO/c1-18(2)20-10-12-22-21(16-20)11-13-23-25(3,14-7-15-26(22,23)4)17-27-24(28)19-8-5-6-9-19/h10,12,16,18-19,23H,5-9,11,13-15,17H2,1-4H3,(H,27,28)/t23-,25-,26+/m0/s1
InChIKeyYQJFFNINYOYRIR-AYRHNUGRSA-N
MW381.60 g/mol
LogP6.13
Rot. Bonds4

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide (PubChem CID 122190108) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide
PubChem CID122190108
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C3CCCC3)CCC[C@]21C
InChIInChI=1S/C26H39NO/c1-18(2)20-10-12-22-21(16-20)11-13-23-25(3,14-7-15-26(22,23)4)17-27-24(28)19-8-5-6-9-19/h10,12,16,18-19,23H,5-9,11,13-15,17H2,1-4H3,(H,27,28)/t23-,25-,26+/m0/s1
InChIKeyYQJFFNINYOYRIR-AYRHNUGRSA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide (CID 122190108) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C3CCCC3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide?
The InChIKey is YQJFFNINYOYRIR-AYRHNUGRSA-N. The full InChI is InChI=1S/C26H39NO/c1-18(2)20-10-12-22-21(16-20)11-13-23-25(3,14-7-15-26(22,23)4)17-27-24(28)19-8-5-6-9-19/h10,12,16,18-19,23H,5-9,11,13-15,17H2,1-4H3,(H,27,28)/t23-,25-,26+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide has a molecular weight of 381.60 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 122190108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).