N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane

C25H26ClN5OS — CID 167652660

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CN4CCc5ccncc5C4)s3)ccc12
InChIInChI=1S/C24H22ClN5OS.CH4/c25-20-10-21(32-22(20)14-30-8-5-16-3-6-27-12-18(16)13-30)24(31)29-11-15-1-2-19-17(9-15)4-7-28-23(19)26;/h1-4,6-7,9-10,12H,5,8,11,13-14H2,(H2,26,28)(H,29,31);1H4
InChIKeyQUJZBIMMJVUVLG-UHFFFAOYSA-N
MW480.04 g/mol
LogP5.05
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane (PubChem CID 167652660) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
PubChem CID167652660
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CN4CCc5ccncc5C4)s3)ccc12
InChIInChI=1S/C24H22ClN5OS.CH4/c25-20-10-21(32-22(20)14-30-8-5-16-3-6-27-12-18(16)13-30)24(31)29-11-15-1-2-19-17(9-15)4-7-28-23(19)26;/h1-4,6-7,9-10,12H,5,8,11,13-14H2,(H2,26,28)(H,29,31);1H4
InChIKeyQUJZBIMMJVUVLG-UHFFFAOYSA-N
XLogP5.05
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane (CID 167652660) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane is C.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CN4CCc5ccncc5C4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane?
The InChIKey is QUJZBIMMJVUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS.CH4/c25-20-10-21(32-22(20)14-30-8-5-16-3-6-27-12-18(16)13-30)24(31)29-11-15-1-2-19-17(9-15)4-7-28-23(19)26;/h1-4,6-7,9-10,12H,5,8,11,13-14H2,(H2,26,28)(H,29,31);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane has a molecular weight of 480.04 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane is sourced from PubChem (CID 167652660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).