(1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine

C23H27N3OS — CID 11246373

IUPAC(1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine
SMILESCOc1ccc2nc(N[C@H]3C[C@H]4C[C@@H]3[C@@H](NCc3ccsc3)C4)cc(C)c2c1
InChIInChI=1S/C23H27N3OS/c1-14-7-23(25-20-4-3-17(27-2)11-18(14)20)26-22-10-16-8-19(22)21(9-16)24-12-15-5-6-28-13-15/h3-7,11,13,16,19,21-22,24H,8-10,12H2,1-2H3,(H,25,26)/t16-,19+,21-,22-/m0/s1
InChIKeyVQOMNSKUNPUMQB-NHRGSCSFSA-N
MW393.56 g/mol
LogP4.98
Rot. Bonds6

About (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine

(1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine (PubChem CID 11246373) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine.

Molecular Properties

Compound Name(1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine
PubChem CID11246373
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name(1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine
SMILESCOc1ccc2nc(N[C@H]3C[C@H]4C[C@@H]3[C@@H](NCc3ccsc3)C4)cc(C)c2c1
InChIInChI=1S/C23H27N3OS/c1-14-7-23(25-20-4-3-17(27-2)11-18(14)20)26-22-10-16-8-19(22)21(9-16)24-12-15-5-6-28-13-15/h3-7,11,13,16,19,21-22,24H,8-10,12H2,1-2H3,(H,25,26)/t16-,19+,21-,22-/m0/s1
InChIKeyVQOMNSKUNPUMQB-NHRGSCSFSA-N
XLogP4.98
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-methoxy-4-methylquinolin-2-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 9927967
(1S,3S)-N1-(7-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442095
N-(4-methoxyphenyl)-2-(thiophen-2-yl)quinazolin-4-amine
CID 2473040
(1S,3S)-N1-(6-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclopentane-1,3-diamine
CID 9999058
(1S,3S)-N1-(6-fluoro-4-methoxyquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 11165058
(1S,2S,4R,6S)-N-(6-methoxy-4-methylquinolin-2-yl)-N'-(3-thienylmethyl)bicyclo[2.2.1]heptane-2,6-diamine
CID 11292322
6-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968200
2-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3232651
2-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3235187
6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 3235398
6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 44142065
(1S,3S)-N1-(6-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442053

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine?
The IUPAC name of (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine (CID 11246373) is (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine.
What is the SMILES notation for (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine?
The canonical SMILES for (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine is COc1ccc2nc(N[C@H]3C[C@H]4C[C@@H]3[C@@H](NCc3ccsc3)C4)cc(C)c2c1.
What is the InChIKey of (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine?
The InChIKey is VQOMNSKUNPUMQB-NHRGSCSFSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-14-7-23(25-20-4-3-17(27-2)11-18(14)20)26-22-10-16-8-19(22)21(9-16)24-12-15-5-6-28-13-15/h3-7,11,13,16,19,21-22,24H,8-10,12H2,1-2H3,(H,25,26)/t16-,19+,21-,22-/m0/s1.
What are the key properties of (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine?
(1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine has a molecular weight of 393.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S)-2-N-(6-methoxy-4-methylquinolin-2-yl)-6-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]heptane-2,6-diamine is sourced from PubChem (CID 11246373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).