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

C31H46N2O — CID 151276071

IUPAC1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(1-adamantyl)urea
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CCC[C@]21C
InChIInChI=1S/C31H46N2O/c1-20(2)24-6-8-26-25(15-24)7-9-27-29(3,10-5-11-30(26,27)4)19-32-28(34)33-31-16-21-12-22(17-31)14-23(13-21)18-31/h6,8,15,20-23,27H,5,7,9-14,16-19H2,1-4H3,(H2,32,33,34)/t21?,22?,23?,27-,29-,30+,31?/m0/s1
InChIKeyNXJHRYXTEQMATB-WUXGGFDCSA-N
MW462.72 g/mol
LogP7.09
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-(1-adamantyl)urea

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 (PubChem CID 151276071) has the molecular formula C31H46N2O and a molecular weight of 462.72 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-(1-adamantyl)urea.

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-(1-adamantyl)urea
PubChem CID151276071
Molecular FormulaC31H46N2O
Molecular Weight462.72 g/mol
Exact Mass462.36
IUPAC Name1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(1-adamantyl)urea
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CCC[C@]21C
InChIInChI=1S/C31H46N2O/c1-20(2)24-6-8-26-25(15-24)7-9-27-29(3,10-5-11-30(26,27)4)19-32-28(34)33-31-16-21-12-22(17-31)14-23(13-21)18-31/h6,8,15,20-23,27H,5,7,9-14,16-19H2,1-4H3,(H2,32,33,34)/t21?,22?,23?,27-,29-,30+,31?/m0/s1
InChIKeyNXJHRYXTEQMATB-WUXGGFDCSA-N
XLogP7.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.09
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-(1-adamantyl)urea with MolForge

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3424493
1-(1-Adamantyl)-3-(3-phenylpropyl)urea
CID 2982952
N-adamantanyl{[2-(4-fluorophenyl)ethyl]amino}carboxamide
CID 2982729
4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]-1-piperazinecarboxamide
CID 2946759
1-(1-Adamantyl)-3-[(4-methylphenyl)methyl]urea
CID 5237347
1-Adamantan-1-yl-3-[4-(4-fluorobenzyl)cyclohexyl]urea
CID 16756509
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
1-(3-Phenyl-1-adamantyl)-3-piperidin-4-ylurea
CID 130247335
[(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

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-(1-adamantyl)urea?
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-(1-adamantyl)urea (CID 151276071) is 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.
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-(1-adamantyl)urea?
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-(1-adamantyl)urea is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC34CC5CC(CC(C5)C3)C4)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-(1-adamantyl)urea?
The InChIKey is NXJHRYXTEQMATB-WUXGGFDCSA-N. The full InChI is InChI=1S/C31H46N2O/c1-20(2)24-6-8-26-25(15-24)7-9-27-29(3,10-5-11-30(26,27)4)19-32-28(34)33-31-16-21-12-22(17-31)14-23(13-21)18-31/h6,8,15,20-23,27H,5,7,9-14,16-19H2,1-4H3,(H2,32,33,34)/t21?,22?,23?,27-,29-,30+,31?/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-(1-adamantyl)urea?
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 has a molecular weight of 462.72 g/mol, XLogP of 7.09, 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-(1-adamantyl)urea is sourced from PubChem (CID 151276071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).