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

C27H35NO — CID 57345172

IUPACN-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
SMILESCC(C)c1ccc2c(c1)CCC1[C@](C)(CNC(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C27H35NO/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(29)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H,28,29)/t24?,26-,27+/m0/s1
InChIKeyTUWHKPGGQKWBSS-CUBVPSHMSA-N
MW389.58 g/mol
LogP6.25
Rot. Bonds4

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

N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide (PubChem CID 57345172) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
PubChem CID57345172
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC NameN-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
SMILESCC(C)c1ccc2c(c1)CCC1[C@](C)(CNC(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C27H35NO/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(29)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H,28,29)/t24?,26-,27+/m0/s1
InChIKeyTUWHKPGGQKWBSS-CUBVPSHMSA-N
XLogP6.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide
CID 122190115
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-carboxamide
CID 155560930
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(dimethylamino)prop-2-enamide
CID 168876327
N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide
CID 41145069
N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide
CID 42578422
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
CID 53400170
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
CID 3676352
(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 54006345
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide
CID 3922218

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide?
The IUPAC name of N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide (CID 57345172) is N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide?
The canonical SMILES for N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide is CC(C)c1ccc2c(c1)CCC1[C@](C)(CNC(=O)c3ccccc3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide?
The InChIKey is TUWHKPGGQKWBSS-CUBVPSHMSA-N. The full InChI is InChI=1S/C27H35NO/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(29)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H,28,29)/t24?,26-,27+/m0/s1.
What are the key properties of N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide?
N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide has a molecular weight of 389.58 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide is sourced from PubChem (CID 57345172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).