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

C23H36N2O — CID 25130109

IUPAC1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C23H36N2O/c1-15(2)17-8-10-19-18(14-17)9-11-20-22(19,5)12-7-13-23(20,6)25-21(26)24-16(3)4/h8,10,14-16,20H,7,9,11-13H2,1-6H3,(H2,24,25,26)/t20-,22-,23-/m1/s1
InChIKeyAQAGVXXLYORIIL-YMPZKCBVSA-N
MW356.55 g/mol
LogP5.28
Rot. Bonds3

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

1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea (PubChem CID 25130109) has the molecular formula C23H36N2O and a molecular weight of 356.55 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]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea
PubChem CID25130109
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C23H36N2O/c1-15(2)17-8-10-19-18(14-17)9-11-20-22(19,5)12-7-13-23(20,6)25-21(26)24-16(3)4/h8,10,14-16,20H,7,9,11-13H2,1-6H3,(H2,24,25,26)/t20-,22-,23-/m1/s1
InChIKeyAQAGVXXLYORIIL-YMPZKCBVSA-N
XLogP5.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.28
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]-3-propan-2-ylurea with MolForge

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3424493
1-Cyclohexyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 4079580
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
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-cyclohexylurea
CID 155527697
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
[(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
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]acetamide
CID 92233645
(4beta)-N-isopropylabieta-8,11,13-trien-18-amine
CID 5701843
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide
CID 127048548

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]-3-propan-2-ylurea?
The IUPAC name of 1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea (CID 25130109) is 1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea.
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]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.
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]-3-propan-2-ylurea?
The InChIKey is AQAGVXXLYORIIL-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H36N2O/c1-15(2)17-8-10-19-18(14-17)9-11-20-22(19,5)12-7-13-23(20,6)25-21(26)24-16(3)4/h8,10,14-16,20H,7,9,11-13H2,1-6H3,(H2,24,25,26)/t20-,22-,23-/m1/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]-3-propan-2-ylurea?
1-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-propan-2-ylurea has a molecular weight of 356.55 g/mol, XLogP of 5.28, 3 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]-3-propan-2-ylurea is sourced from PubChem (CID 25130109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).