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

C29H40N2O3 — CID 40911109

IUPAC1-[[(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
SMILESCOc1ccc(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c(OC)c1
InChIInChI=1S/C29H40N2O3/c1-19(2)20-8-11-23-21(16-20)9-13-26-28(3,14-7-15-29(23,26)4)18-30-27(32)31-24-12-10-22(33-5)17-25(24)34-6/h8,10-12,16-17,19,26H,7,9,13-15,18H2,1-6H3,(H2,30,31,32)/t26-,28+,29-/m1/s1
InChIKeyOKEJKONQSIJDLZ-XNFLFYSQSA-N
MW464.65 g/mol
LogP6.66
Rot. Bonds6

About 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

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 (PubChem CID 40911109) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID40911109
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name1-[[(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
SMILESCOc1ccc(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c(OC)c1
InChIInChI=1S/C29H40N2O3/c1-19(2)20-8-11-23-21(16-20)9-13-26-28(3,14-7-15-29(23,26)4)18-30-27(32)31-24-12-10-22(33-5)17-25(24)34-6/h8,10-12,16-17,19,26H,7,9,13-15,18H2,1-6H3,(H2,30,31,32)/t26-,28+,29-/m1/s1
InChIKeyOKEJKONQSIJDLZ-XNFLFYSQSA-N
XLogP6.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
CID 3676352
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)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 57345172
(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-(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
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
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
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
N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 25286257
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is OKEJKONQSIJDLZ-XNFLFYSQSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-19(2)20-8-11-23-21(16-20)9-13-26-28(3,14-7-15-29(23,26)4)18-30-27(32)31-24-12-10-22(33-5)17-25(24)34-6/h8,10-12,16-17,19,26H,7,9,13-15,18H2,1-6H3,(H2,30,31,32)/t26-,28+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.65 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40911109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).