N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

C25H24N4O4S — CID 15545832

IUPACN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
InChIInChI=1S/C25H24N4O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3,(H2,26,27)/t23-/m0/s1
InChIKeyFBXKQKLNWKCKSK-QHCPKHFHSA-N
MW476.56 g/mol
LogP3.06
Rot. Bonds6

About N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 15545832) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID15545832
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
InChIInChI=1S/C25H24N4O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3,(H2,26,27)/t23-/m0/s1
InChIKeyFBXKQKLNWKCKSK-QHCPKHFHSA-N
XLogP3.06
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxy-N-pyridin-2-ylnaphthalene-2-sulfonamide
CID 747350
7-Methoxy-naphthalene-2-sulfonic acid [(S)-1-(1,6-diamino-isoquinolin-7-ylmethyl)-2-oxo-pyrrolidin-3-yl]-amide
CID 9938715
4-[(S)-3-(7-Methoxy-naphthalene-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-pyridine-2-carboxamidine
CID 11797951
N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 15546795
N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
CID 22665728
2-{2-[2-(1-Amino-isoquinolin-7-yloxy)-1-methyl-ethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-benzenesulfonamide
CID 44290403
2-{2-[2-(1-Amino-isoquinolin-7-yloxy)-1-phenyl-ethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-benzenesulfonamide
CID 44290445
(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide
CID 53358904
tert-butyl (3S)-4-[[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoate
CID 9831694
N-[1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 10227443
3-{(S)-3-[(7-Methoxy-naphthalene-2-sulfonyl)-pyridin-2-ylmethyl-amino]-2-oxo-pyrrolidin-1-ylmethyl}-benzamidine
CID 10816337
N-[3-(4-aminothieno[3,2-c]pyridin-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
CID 11757017

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (CID 15545832) is N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1.
What is the InChIKey of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is FBXKQKLNWKCKSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3,(H2,26,27)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 476.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 15545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).