3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one

C28H28ClN5O — CID 167543965

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
SMILESCN1CCCc2cc(CNc3ncc(Cl)cc3C(=O)CCc3ccc4c(N)nccc4c3)ccc21
InChIInChI=1S/C28H28ClN5O/c1-34-12-2-3-21-14-19(5-8-25(21)34)16-32-28-24(15-22(29)17-33-28)26(35)9-6-18-4-7-23-20(13-18)10-11-31-27(23)30/h4-5,7-8,10-11,13-15,17H,2-3,6,9,12,16H2,1H3,(H2,30,31)(H,32,33)
InChIKeyBNXRKYPOBDFFQC-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.68
Rot. Bonds7

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one (PubChem CID 167543965) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
PubChem CID167543965
Molecular FormulaC28H28ClN5O
Molecular Weight486.02 g/mol
Exact Mass485.20
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
SMILESCN1CCCc2cc(CNc3ncc(Cl)cc3C(=O)CCc3ccc4c(N)nccc4c3)ccc21
InChIInChI=1S/C28H28ClN5O/c1-34-12-2-3-21-14-19(5-8-25(21)34)16-32-28-24(15-22(29)17-33-28)26(35)9-6-18-4-7-23-20(13-18)10-11-31-27(23)30/h4-5,7-8,10-11,13-15,17H,2-3,6,9,12,16H2,1H3,(H2,30,31)(H,32,33)
InChIKeyBNXRKYPOBDFFQC-UHFFFAOYSA-N
XLogP5.68
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one?
The IUPAC name of 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) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one is CN1CCCc2cc(CNc3ncc(Cl)cc3C(=O)CCc3ccc4c(N)nccc4c3)ccc21.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one?
The InChIKey is BNXRKYPOBDFFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O/c1-34-12-2-3-21-14-19(5-8-25(21)34)16-32-28-24(15-22(29)17-33-28)26(35)9-6-18-4-7-23-20(13-18)10-11-31-27(23)30/h4-5,7-8,10-11,13-15,17H,2-3,6,9,12,16H2,1H3,(H2,30,31)(H,32,33).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one has a molecular weight of 486.02 g/mol, XLogP of 5.68, 7 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-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 167543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).