1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

C30H39N5O3 — CID 91508051

IUPAC1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4c(C)nn(C)c4C)C[C@H]2N(Cc2ccccc2)CC3)cc1OC
InChIInChI=1S/C30H39N5O3/c1-20-28(21(2)34(3)33-20)32-29(36)31-24-13-14-30(23-11-12-25(37-4)26(17-23)38-5)15-16-35(27(30)18-24)19-22-9-7-6-8-10-22/h6-12,17,24,27H,13-16,18-19H2,1-5H3,(H2,31,32,36)/t24-,27+,30-/m0/s1
InChIKeyCELRPNSSELPRPC-IOHOYOPVSA-N
MW517.67 g/mol
LogP4.94
Rot. Bonds7

About 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 91508051) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID91508051
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4c(C)nn(C)c4C)C[C@H]2N(Cc2ccccc2)CC3)cc1OC
InChIInChI=1S/C30H39N5O3/c1-20-28(21(2)34(3)33-20)32-29(36)31-24-13-14-30(23-11-12-25(37-4)26(17-23)38-5)15-16-35(27(30)18-24)19-22-9-7-6-8-10-22/h6-12,17,24,27H,13-16,18-19H2,1-5H3,(H2,31,32,36)/t24-,27+,30-/m0/s1
InChIKeyCELRPNSSELPRPC-IOHOYOPVSA-N
XLogP4.94
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea with MolForge

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Related Compounds

1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea
CID 11282040
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid
CID 87979194
1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87979445
1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea
CID 91379519
1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 11354319
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea
CID 11273383
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 11467926
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(pyridin-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91570241
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 91508051) is 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4c(C)nn(C)c4C)C[C@H]2N(Cc2ccccc2)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is CELRPNSSELPRPC-IOHOYOPVSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20-28(21(2)34(3)33-20)32-29(36)31-24-13-14-30(23-11-12-25(37-4)26(17-23)38-5)15-16-35(27(30)18-24)19-22-9-7-6-8-10-22/h6-12,17,24,27H,13-16,18-19H2,1-5H3,(H2,31,32,36)/t24-,27+,30-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 517.67 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 91508051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).