1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide

C28H32N6O5S — CID 91020200

IUPAC1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide
SMILESCc1cc2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CC5C[C@@H](C4)Cn4c5cccc4=O)C3=O)cc2c(N)n1
InChIInChI=1S/C28H32N6O5S/c1-17-10-19-7-8-21(12-22(19)27(29)30-17)40(38,39)31-23-4-3-9-32(28(23)37)16-26(36)33-13-18-11-20(15-33)24-5-2-6-25(35)34(24)14-18/h2,5-8,10,12,18,20,23,31H,3-4,9,11,13-16H2,1H3,(H2,29,30)/t18-,20?,23-/m0/s1
InChIKeyMVYGNRXTNKIMND-MQIAWJGPSA-N
MW564.67 g/mol
LogP1.20
Rot. Bonds5

About 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide

1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide (PubChem CID 91020200) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide
PubChem CID91020200
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide
SMILESCc1cc2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CC5C[C@@H](C4)Cn4c5cccc4=O)C3=O)cc2c(N)n1
InChIInChI=1S/C28H32N6O5S/c1-17-10-19-7-8-21(12-22(19)27(29)30-17)40(38,39)31-23-4-3-9-32(28(23)37)16-26(36)33-13-18-11-20(15-33)24-5-2-6-25(35)34(24)14-18/h2,5-8,10,12,18,20,23,31H,3-4,9,11,13-16H2,1H3,(H2,29,30)/t18-,20?,23-/m0/s1
InChIKeyMVYGNRXTNKIMND-MQIAWJGPSA-N
XLogP1.20
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide with MolForge

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Related Compounds

5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 142159105
methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate
CID 59056388
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587
(1R,9R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40937753
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 57394177
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 59056934
6-chloro-N-[2-oxo-1-[2-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581407
N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 57399315
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 57392348
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide
CID 20581126

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide?
The IUPAC name of 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide (CID 91020200) is 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide.
What is the SMILES notation for 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide?
The canonical SMILES for 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide is Cc1cc2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CC5C[C@@H](C4)Cn4c5cccc4=O)C3=O)cc2c(N)n1.
What is the InChIKey of 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide?
The InChIKey is MVYGNRXTNKIMND-MQIAWJGPSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-17-10-19-7-8-21(12-22(19)27(29)30-17)40(38,39)31-23-4-3-9-32(28(23)37)16-26(36)33-13-18-11-20(15-33)24-5-2-6-25(35)34(24)14-18/h2,5-8,10,12,18,20,23,31H,3-4,9,11,13-16H2,1H3,(H2,29,30)/t18-,20?,23-/m0/s1.
What are the key properties of 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide?
1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide has a molecular weight of 564.67 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide is sourced from PubChem (CID 91020200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).