3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C30H30ClN7O — CID 135145461

IUPAC3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1
InChIInChI=1S/C30H30ClN7O/c1-33-30(39)20-12-23-25(15-37-29(23)36-14-20)19-7-8-26-24(11-19)28(38-9-3-6-22(32)17-38)27(16-35-26)34-13-18-4-2-5-21(31)10-18/h2,4-5,7-8,10-12,14-16,22,34H,3,6,9,13,17,32H2,1H3,(H,33,39)(H,36,37)/t22-/m0/s1
InChIKeySEQYNZBFJRYYPB-QFIPXVFZSA-N
MW540.07 g/mol
LogP5.33
Rot. Bonds6

About 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145461) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145461
Molecular FormulaC30H30ClN7O
Molecular Weight540.07 g/mol
Exact Mass539.22
IUPAC Name3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1
InChIInChI=1S/C30H30ClN7O/c1-33-30(39)20-12-23-25(15-37-29(23)36-14-20)19-7-8-26-24(11-19)28(38-9-3-6-22(32)17-38)27(16-35-26)34-13-18-4-2-5-21(31)10-18/h2,4-5,7-8,10-12,14-16,22,34H,3,6,9,13,17,32H2,1H3,(H,33,39)(H,36,37)/t22-/m0/s1
InChIKeySEQYNZBFJRYYPB-QFIPXVFZSA-N
XLogP5.33
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145461) is 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is SEQYNZBFJRYYPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-33-30(39)20-12-23-25(15-37-29(23)36-14-20)19-7-8-26-24(11-19)28(38-9-3-6-22(32)17-38)27(16-35-26)34-13-18-4-2-5-21(31)10-18/h2,4-5,7-8,10-12,14-16,22,34H,3,6,9,13,17,32H2,1H3,(H,33,39)(H,36,37)/t22-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 540.07 g/mol, XLogP of 5.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).