N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

C26H26N4O5S — CID 15546795

IUPACN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5cc4OC)C3=O)cc2c1
InChIInChI=1S/C26H26N4O5S/c1-34-20-5-3-16-4-6-21(12-18(16)11-20)36(32,33)29-23-8-10-30(26(23)31)15-19-13-22-17(14-24(19)35-2)7-9-28-25(22)27/h3-7,9,11-14,23,29H,8,10,15H2,1-2H3,(H2,27,28)/t23-/m0/s1
InChIKeyRTZPSFNQGNYELJ-QHCPKHFHSA-N
MW506.58 g/mol
LogP3.07
Rot. Bonds7

About N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 15546795) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID15546795
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5cc4OC)C3=O)cc2c1
InChIInChI=1S/C26H26N4O5S/c1-34-20-5-3-16-4-6-21(12-18(16)11-20)36(32,33)29-23-8-10-30(26(23)31)15-19-13-22-17(14-24(19)35-2)7-9-28-25(22)27/h3-7,9,11-14,23,29H,8,10,15H2,1-2H3,(H2,27,28)/t23-/m0/s1
InChIKeyRTZPSFNQGNYELJ-QHCPKHFHSA-N
XLogP3.07
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 15545832
N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
CID 22665728
(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
N-[1-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 44319291
N-[3-(4-aminothieno[3,2-c]pyridin-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
CID 44328445
N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide
CID 54252937

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (CID 15546795) is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5cc4OC)C3=O)cc2c1.
What is the InChIKey of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is RTZPSFNQGNYELJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-34-20-5-3-16-4-6-21(12-18(16)11-20)36(32,33)29-23-8-10-30(26(23)31)15-19-13-22-17(14-24(19)35-2)7-9-28-25(22)27/h3-7,9,11-14,23,29H,8,10,15H2,1-2H3,(H2,27,28)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 506.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 15546795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).