1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea

C26H35N3O3 — CID 57020810

IUPAC1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CC3NC(=O)C=C[C@]3(C)[C@@H]3CC[C@]4(C)CCC[C@H]4[C@H]23)c1
InChIInChI=1S/C26H35N3O3/c1-25-11-5-8-18(25)23-19(9-12-25)26(2)13-10-22(30)29-21(26)15-20(23)28-24(31)27-16-6-4-7-17(14-16)32-3/h4,6-7,10,13-14,18-21,23H,5,8-9,11-12,15H2,1-3H3,(H,29,30)(H2,27,28,31)/t18-,19+,20?,21?,23-,25-,26+/m0/s1
InChIKeyCUBSSNKAQZWQNT-JMODJALCSA-N
MW437.58 g/mol
LogP4.48
Rot. Bonds3

About 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea

1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea (PubChem CID 57020810) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea
PubChem CID57020810
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CC3NC(=O)C=C[C@]3(C)[C@@H]3CC[C@]4(C)CCC[C@H]4[C@H]23)c1
InChIInChI=1S/C26H35N3O3/c1-25-11-5-8-18(25)23-19(9-12-25)26(2)13-10-22(30)29-21(26)15-20(23)28-24(31)27-16-6-4-7-17(14-16)32-3/h4,6-7,10,13-14,18-21,23H,5,8-9,11-12,15H2,1-3H3,(H,29,30)(H2,27,28,31)/t18-,19+,20?,21?,23-,25-,26+/m0/s1
InChIKeyCUBSSNKAQZWQNT-JMODJALCSA-N
XLogP4.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
(3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 70253427
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-(5-azaspiro[3.5]nonan-8-yl)-3-(3-methoxyphenyl)urea
CID 61322127
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-2-pyridin-3-yloxy-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70285897
1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea
CID 59041101
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-(3-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028111

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea (CID 57020810) is 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2CC3NC(=O)C=C[C@]3(C)[C@@H]3CC[C@]4(C)CCC[C@H]4[C@H]23)c1.
What is the InChIKey of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is CUBSSNKAQZWQNT-JMODJALCSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-25-11-5-8-18(25)23-19(9-12-25)26(2)13-10-22(30)29-21(26)15-20(23)28-24(31)27-16-6-4-7-17(14-16)32-3/h4,6-7,10,13-14,18-21,23H,5,8-9,11-12,15H2,1-3H3,(H,29,30)(H2,27,28,31)/t18-,19+,20?,21?,23-,25-,26+/m0/s1.
What are the key properties of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea?
1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 437.58 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 57020810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).