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

C30H31Cl2N7O — CID 135145460

IUPAC3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIInChI=1S/C30H30ClN7O.ClH/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);1H/t22-;/m0./s1
InChIKeyVSRGWSJHBZSEHJ-FTBISJDPSA-N
MW576.53 g/mol
LogP5.75
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;hydrochloride

3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride (PubChem CID 135145460) has the molecular formula C30H31Cl2N7O and a molecular weight of 576.53 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;hydrochloride.

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;hydrochloride
PubChem CID135145460
Molecular FormulaC30H31Cl2N7O
Molecular Weight576.53 g/mol
Exact Mass575.20
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;hydrochloride
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIInChI=1S/C30H30ClN7O.ClH/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);1H/t22-;/m0./s1
InChIKeyVSRGWSJHBZSEHJ-FTBISJDPSA-N
XLogP5.75
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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;hydrochloride?
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;hydrochloride (CID 135145460) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl.
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;hydrochloride?
The InChIKey is VSRGWSJHBZSEHJ-FTBISJDPSA-N. The full InChI is InChI=1S/C30H30ClN7O.ClH/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);1H/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;hydrochloride?
3-[4-[(3S)-3-aminopiperidin-1-yl]-3-[(3-chlorophenyl)methylamino]quinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride has a molecular weight of 576.53 g/mol, XLogP of 5.75, 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;hydrochloride is sourced from PubChem (CID 135145460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).