N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide

C28H25N3O2S — CID 66998566

IUPACN-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1ccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H25N3O2S/c1-17-7-9-19(10-8-17)26-22(11-13-34-26)28(33)31-16-20-14-23(20)24(31)15-30-27(32)21-6-2-4-18-5-3-12-29-25(18)21/h2-13,20,23-24H,14-16H2,1H3,(H,30,32)/t20-,23-,24+/m0/s1
InChIKeyOGTLAPSQLBYSMB-NKKJXINNSA-N
MW467.59 g/mol
LogP5.16
Rot. Bonds5

About N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide

N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 66998566) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
PubChem CID66998566
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC NameN-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1ccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H25N3O2S/c1-17-7-9-19(10-8-17)26-22(11-13-34-26)28(33)31-16-20-14-23(20)24(31)15-30-27(32)21-6-2-4-18-5-3-12-29-25(18)21/h2-13,20,23-24H,14-16H2,1H3,(H,30,32)/t20-,23-,24+/m0/s1
InChIKeyOGTLAPSQLBYSMB-NKKJXINNSA-N
XLogP5.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide (CID 66998566) is N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide is Cc1ccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is OGTLAPSQLBYSMB-NKKJXINNSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-17-7-9-19(10-8-17)26-22(11-13-34-26)28(33)31-16-20-14-23(20)24(31)15-30-27(32)21-6-2-4-18-5-3-12-29-25(18)21/h2-13,20,23-24H,14-16H2,1H3,(H,30,32)/t20-,23-,24+/m0/s1.
What are the key properties of N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?
N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 66998566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).