1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea

C30H35N5O — CID 68632564

IUPAC1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea
SMILESO=C(Nc1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1)NC1CC2CCCC(C1)N2C1CC1
InChIInChI=1S/C30H35N5O/c36-30(32-22-17-24-5-3-6-25(18-22)35(24)23-11-12-23)31-21-10-14-27-20(16-21)9-15-29(33-27)34-28-13-8-19-4-1-2-7-26(19)28/h1-2,4,7,9-10,14-16,22-25,28H,3,5-6,8,11-13,17-18H2,(H,33,34)(H2,31,32,36)/t22?,24?,25?,28-/m1/s1
InChIKeyUVQBHOHYJXETPS-XNGFZORESA-N
MW481.64 g/mol
LogP6.00
Rot. Bonds5

About 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea

1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea (PubChem CID 68632564) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea
PubChem CID68632564
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea
SMILESO=C(Nc1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1)NC1CC2CCCC(C1)N2C1CC1
InChIInChI=1S/C30H35N5O/c36-30(32-22-17-24-5-3-6-25(18-22)35(24)23-11-12-23)31-21-10-14-27-20(16-21)9-15-29(33-27)34-28-13-8-19-4-1-2-7-26(19)28/h1-2,4,7,9-10,14-16,22-25,28H,3,5-6,8,11-13,17-18H2,(H,33,34)(H2,31,32,36)/t22?,24?,25?,28-/m1/s1
InChIKeyUVQBHOHYJXETPS-XNGFZORESA-N
XLogP6.00
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea with MolForge

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Related Compounds

1-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]-3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)urea
CID 68631139
1-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-3-phenylurea
CID 74953904
1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]urea
CID 74953841
1-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]urea
CID 74953958
1-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-3-(3-methoxyphenyl)urea
CID 74953845
6-bromo-N-(2,3-dihydro-1H-inden-1-yl)quinolin-2-amine
CID 68914486
3-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-methylurea
CID 74954519
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea
CID 68633602
6-(aminomethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]quinolin-2-amine
CID 68628477
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691

Frequently Asked Questions

What is the IUPAC name of 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea?
The IUPAC name of 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea (CID 68632564) is 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea.
What is the SMILES notation for 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea?
The canonical SMILES for 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea is O=C(Nc1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1)NC1CC2CCCC(C1)N2C1CC1.
What is the InChIKey of 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea?
The InChIKey is UVQBHOHYJXETPS-XNGFZORESA-N. The full InChI is InChI=1S/C30H35N5O/c36-30(32-22-17-24-5-3-6-25(18-22)35(24)23-11-12-23)31-21-10-14-27-20(16-21)9-15-29(33-27)34-28-13-8-19-4-1-2-7-26(19)28/h1-2,4,7,9-10,14-16,22-25,28H,3,5-6,8,11-13,17-18H2,(H,33,34)(H2,31,32,36)/t22?,24?,25?,28-/m1/s1.
What are the key properties of 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea?
1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea has a molecular weight of 481.64 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]urea is sourced from PubChem (CID 68632564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).