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

C31H41NO3 — CID 92697654

IUPACN-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1
InChIInChI=1S/C31H41NO3/c1-21(2)23-9-13-26-24(19-23)10-15-28-30(3,17-6-18-31(26,28)4)20-32-29(34)16-14-27(33)22-7-11-25(35-5)12-8-22/h7-9,11-13,19,21,28H,6,10,14-18,20H2,1-5H3,(H,32,34)/t28-,30+,31+/m1/s1
InChIKeyIMPHXROZCFVAGG-LMERMFHRSA-N
MW475.67 g/mol
LogP6.61
Rot. Bonds8

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

N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide (PubChem CID 92697654) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide
PubChem CID92697654
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC NameN-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1
InChIInChI=1S/C31H41NO3/c1-21(2)23-9-13-26-24(19-23)10-15-28-30(3,17-6-18-31(26,28)4)20-32-29(34)16-14-27(33)22-7-11-25(35-5)12-8-22/h7-9,11-13,19,21,28H,6,10,14-18,20H2,1-5H3,(H,32,34)/t28-,30+,31+/m1/s1
InChIKeyIMPHXROZCFVAGG-LMERMFHRSA-N
XLogP6.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 40911109
3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one
CID 10095946
N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 57345172
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
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
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 42702315
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-[(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
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 127252698
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
CID 162972500

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide (CID 92697654) is N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1.
What is the InChIKey of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide?
The InChIKey is IMPHXROZCFVAGG-LMERMFHRSA-N. The full InChI is InChI=1S/C31H41NO3/c1-21(2)23-9-13-26-24(19-23)10-15-28-30(3,17-6-18-31(26,28)4)20-32-29(34)16-14-27(33)22-7-11-25(35-5)12-8-22/h7-9,11-13,19,21,28H,6,10,14-18,20H2,1-5H3,(H,32,34)/t28-,30+,31+/m1/s1.
What are the key properties of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide?
N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide has a molecular weight of 475.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-(4-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 92697654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).