3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one

C29H30ClN5O — CID 167544750

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCc3cccc(N4CCCCC4)c3)ccc12
InChIInChI=1S/C29H30ClN5O/c30-23-17-26(27(36)10-8-20-7-9-25-22(15-20)11-12-32-28(25)31)29(34-19-23)33-18-21-5-4-6-24(16-21)35-13-2-1-3-14-35/h4-7,9,11-12,15-17,19H,1-3,8,10,13-14,18H2,(H2,31,32)(H,33,34)
InChIKeyXTFYJJBWFGTEQY-UHFFFAOYSA-N
MW500.05 g/mol
LogP6.28
Rot. Bonds8

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one (PubChem CID 167544750) has the molecular formula C29H30ClN5O and a molecular weight of 500.05 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one
PubChem CID167544750
Molecular FormulaC29H30ClN5O
Molecular Weight500.05 g/mol
Exact Mass499.21
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCc3cccc(N4CCCCC4)c3)ccc12
InChIInChI=1S/C29H30ClN5O/c30-23-17-26(27(36)10-8-20-7-9-25-22(15-20)11-12-32-28(25)31)29(34-19-23)33-18-21-5-4-6-24(16-21)35-13-2-1-3-14-35/h4-7,9,11-12,15-17,19H,1-3,8,10,13-14,18H2,(H2,31,32)(H,33,34)
InChIKeyXTFYJJBWFGTEQY-UHFFFAOYSA-N
XLogP6.28
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one with MolForge

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
CID 167543965
1-[2-[[3-[3-(1-aminoisoquinolin-6-yl)propanoyl]-5-chloro-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 167544748
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one
CID 167604088
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one
CID 167586054
3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid
CID 167551916
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 167571449
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide
CID 165160025
1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
CID 116603375
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
3-(1-aminoisoquinolin-6-yl)-1-[5-bromo-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[6-chloro-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-cyclopropyl-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[2-[(1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yl-3-pyridinyl]propan-1-one
CID 167537033
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one (CID 167544750) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one is Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCc3cccc(N4CCCCC4)c3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one?
The InChIKey is XTFYJJBWFGTEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O/c30-23-17-26(27(36)10-8-20-7-9-25-22(15-20)11-12-32-28(25)31)29(34-19-23)33-18-21-5-4-6-24(16-21)35-13-2-1-3-14-35/h4-7,9,11-12,15-17,19H,1-3,8,10,13-14,18H2,(H2,31,32)(H,33,34).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one has a molecular weight of 500.05 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 167544750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).