1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea

C31H41N3O2 — CID 22871991

IUPAC1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CNC(=O)Nc5ccc6ccccc6c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C31H41N3O2/c1-30-16-14-26-24(11-13-27-31(26,2)17-15-28(35)34(27)3)25(30)12-9-22(30)19-32-29(36)33-23-10-8-20-6-4-5-7-21(20)18-23/h4-8,10,18,22,24-27H,9,11-17,19H2,1-3H3,(H2,32,33,36)/t22-,24+,25+,26+,27-,30-,31-/m1/s1
InChIKeyRFJZRLTZRHNLEM-HNZCLNFBSA-N
MW487.69 g/mol
LogP6.44
Rot. Bonds3

About 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea

1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea (PubChem CID 22871991) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea
PubChem CID22871991
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC Name1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CNC(=O)Nc5ccc6ccccc6c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C31H41N3O2/c1-30-16-14-26-24(11-13-27-31(26,2)17-15-28(35)34(27)3)25(30)12-9-22(30)19-32-29(36)33-23-10-8-20-6-4-5-7-21(20)18-23/h4-8,10,18,22,24-27H,9,11-17,19H2,1-3H3,(H2,32,33,36)/t22-,24+,25+,26+,27-,30-,31-/m1/s1
InChIKeyRFJZRLTZRHNLEM-HNZCLNFBSA-N
XLogP6.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea (CID 22871991) is 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CNC(=O)Nc5ccc6ccccc6c5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea?
The InChIKey is RFJZRLTZRHNLEM-HNZCLNFBSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-30-16-14-26-24(11-13-27-31(26,2)17-15-28(35)34(27)3)25(30)12-9-22(30)19-32-29(36)33-23-10-8-20-6-4-5-7-21(20)18-23/h4-8,10,18,22,24-27H,9,11-17,19H2,1-3H3,(H2,32,33,36)/t22-,24+,25+,26+,27-,30-,31-/m1/s1.
What are the key properties of 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea?
1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea has a molecular weight of 487.69 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 22871991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).