5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide

C23H23N5O3S — CID 70655214

IUPAC5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cn1
InChIInChI=1S/C23H23N5O3S/c1-28(18-4-5-18)32(30,31)21-7-3-16(12-26-21)17-11-20(22(24)27-13-17)14-2-6-19-15(10-14)8-9-25-23(19)29/h2-3,6-7,10-13,18H,4-5,8-9H2,1H3,(H2,24,27)(H,25,29)
InChIKeyHROMQVCPMDSQOR-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.46
Rot. Bonds5

About 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide

5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide (PubChem CID 70655214) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide
PubChem CID70655214
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cn1
InChIInChI=1S/C23H23N5O3S/c1-28(18-4-5-18)32(30,31)21-7-3-16(12-26-21)17-11-20(22(24)27-13-17)14-2-6-19-15(10-14)8-9-25-23(19)29/h2-3,6-7,10-13,18H,4-5,8-9H2,1H3,(H2,24,27)(H,25,29)
InChIKeyHROMQVCPMDSQOR-UHFFFAOYSA-N
XLogP2.46
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide?
The IUPAC name of 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide (CID 70655214) is 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide?
The canonical SMILES for 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide is CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cn1.
What is the InChIKey of 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide?
The InChIKey is HROMQVCPMDSQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-28(18-4-5-18)32(30,31)21-7-3-16(12-26-21)17-11-20(22(24)27-13-17)14-2-6-19-15(10-14)8-9-25-23(19)29/h2-3,6-7,10-13,18H,4-5,8-9H2,1H3,(H2,24,27)(H,25,29).
What are the key properties of 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide?
5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide has a molecular weight of 449.54 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-cyclopropyl-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 70655214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).