N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide

C29H32N4O4S — CID 22665728

IUPACN-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-4-22-9-12-31-28(30)26(22)15-20)32-38(35,36)25-8-6-21-5-7-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31)
InChIKeyIEUYOUGDJWEGKK-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.13
Rot. Bonds7

About N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide

N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 22665728) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID22665728
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-4-22-9-12-31-28(30)26(22)15-20)32-38(35,36)25-8-6-21-5-7-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31)
InChIKeyIEUYOUGDJWEGKK-UHFFFAOYSA-N
XLogP4.13
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 15546795
(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-[3-(4-aminothieno[3,2-c]pyridin-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
CID 44328445
4-(Benzenesulfonylamino-methyl)-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344356
Aminoisoquinoline derivative
CID 44374708

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide (CID 22665728) is N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N3CCC(C)CC3)cc2c1.
What is the InChIKey of N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is IEUYOUGDJWEGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-4-22-9-12-31-28(30)26(22)15-20)32-38(35,36)25-8-6-21-5-7-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31).
What are the key properties of N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 532.67 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoisoquinolin-7-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 22665728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).