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

C27H42N2O — CID 155527697

IUPAC1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC3CCCCC3)CCC[C@]21C
InChIInChI=1S/C27H42N2O/c1-19(2)20-11-13-23-21(17-20)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(30)29-22-9-6-5-7-10-22/h11,13,17,19,22,24H,5-10,12,14-16,18H2,1-4H3,(H2,28,29,30)/t24-,26-,27+/m0/s1
InChIKeyWIMRVAKJXGAUJI-DOEKTCAHSA-N
MW410.65 g/mol
LogP6.45
Rot. Bonds4

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

1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea (PubChem CID 155527697) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea
PubChem CID155527697
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC3CCCCC3)CCC[C@]21C
InChIInChI=1S/C27H42N2O/c1-19(2)20-11-13-23-21(17-20)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(30)29-22-9-6-5-7-10-22/h11,13,17,19,22,24H,5-10,12,14-16,18H2,1-4H3,(H2,28,29,30)/t24-,26-,27+/m0/s1
InChIKeyWIMRVAKJXGAUJI-DOEKTCAHSA-N
XLogP6.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3424493
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(1-adamantyl)urea
CID 151276071
1,1-Dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea
CID 164624917
4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]-1-piperazinecarboxamide
CID 2946759
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]prop-2-enamide
CID 127048550
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 155511883
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[6-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]hexyl]urea
CID 155532411
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea
CID 155564630
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea
CID 25130105
N-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]piperidine-1-carboxamide
CID 25130108
1''N-(2-adamantyl)spiro[1H-indene-1,4''-(hexahydropyridine)]-1''-carboxamide
CID 19908315
1-((1S,2S)-2-(Dimethylamino)cyclohexyl)-3-(((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methyl)thiourea
CID 44220771

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea?
The IUPAC name of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea (CID 155527697) is 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC3CCCCC3)CCC[C@]21C.
What is the InChIKey of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea?
The InChIKey is WIMRVAKJXGAUJI-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H42N2O/c1-19(2)20-11-13-23-21(17-20)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(30)29-22-9-6-5-7-10-22/h11,13,17,19,22,24H,5-10,12,14-16,18H2,1-4H3,(H2,28,29,30)/t24-,26-,27+/m0/s1.
What are the key properties of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea?
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea has a molecular weight of 410.65 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea is sourced from PubChem (CID 155527697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).