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

C23H23N5O3S — CID 123631665

IUPAC6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)NCC3CC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H23N5O3S/c24-22-20(15-3-5-19-16(9-15)7-8-25-23(19)29)10-17(12-27-22)21-6-4-18(13-26-21)32(30,31)28-11-14-1-2-14/h3-6,9-10,12-14,28H,1-2,7-8,11H2,(H2,24,27)(H,25,29)
InChIKeyZNSSYZSBJWHCJG-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.37
Rot. Bonds6

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

6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide (PubChem CID 123631665) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide
PubChem CID123631665
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)NCC3CC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H23N5O3S/c24-22-20(15-3-5-19-16(9-15)7-8-25-23(19)29)10-17(12-27-22)21-6-4-18(13-26-21)32(30,31)28-11-14-1-2-14/h3-6,9-10,12-14,28H,1-2,7-8,11H2,(H2,24,27)(H,25,29)
InChIKeyZNSSYZSBJWHCJG-UHFFFAOYSA-N
XLogP2.37
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide?
The IUPAC name of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide (CID 123631665) is 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide is Nc1ncc(-c2ccc(S(=O)(=O)NCC3CC3)cn2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide?
The InChIKey is ZNSSYZSBJWHCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c24-22-20(15-3-5-19-16(9-15)7-8-25-23(19)29)10-17(12-27-22)21-6-4-18(13-26-21)32(30,31)28-11-14-1-2-14/h3-6,9-10,12-14,28H,1-2,7-8,11H2,(H2,24,27)(H,25,29).
What are the key properties of 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide?
6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide has a molecular weight of 449.54 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 123631665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).