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

C28H34N2O — CID 122190115

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(C#N)cc3)CCC[C@]21C
InChIInChI=1S/C28H34N2O/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-30-26(31)21-8-6-20(17-29)7-9-21/h6-10,12,16,19,25H,5,11,13-15,18H2,1-4H3,(H,30,31)/t25-,27-,28+/m0/s1
InChIKeyDPULXUNAOVLAGC-RZDMPUFOSA-N
MW414.59 g/mol
LogP6.12
Rot. Bonds4

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide (PubChem CID 122190115) has the molecular formula C28H34N2O and a molecular weight of 414.59 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]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide
PubChem CID122190115
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(C#N)cc3)CCC[C@]21C
InChIInChI=1S/C28H34N2O/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-30-26(31)21-8-6-20(17-29)7-9-21/h6-10,12,16,19,25H,5,11,13-15,18H2,1-4H3,(H,30,31)/t25-,27-,28+/m0/s1
InChIKeyDPULXUNAOVLAGC-RZDMPUFOSA-N
XLogP6.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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]-3-(dimethylamino)prop-2-enamide
CID 168876327
(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
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-[(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
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
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 122190107
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide
CID 3847954
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
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

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]-4-cyanobenzamide?
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]-4-cyanobenzamide (CID 122190115) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide.
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]-4-cyanobenzamide?
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]-4-cyanobenzamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(C#N)cc3)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]-4-cyanobenzamide?
The InChIKey is DPULXUNAOVLAGC-RZDMPUFOSA-N. The full InChI is InChI=1S/C28H34N2O/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-30-26(31)21-8-6-20(17-29)7-9-21/h6-10,12,16,19,25H,5,11,13-15,18H2,1-4H3,(H,30,31)/t25-,27-,28+/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]-4-cyanobenzamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide has a molecular weight of 414.59 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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]-4-cyanobenzamide is sourced from PubChem (CID 122190115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).