1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide

C24H30ClN7O3S — CID 57178457

IUPAC1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide
SMILESCNCCNC(=O)C1(CC2(S(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)C=CC=N2)CCCC1
InChIInChI=1S/C24H30ClN7O3S/c1-28-11-12-29-21(33)23(7-2-3-8-23)15-24(9-4-10-31-24)36(34,35)16-5-6-17-18(13-16)20(32-22(26)27)30-14-19(17)25/h4-6,9-10,13-14,28H,2-3,7-8,11-12,15H2,1H3,(H,29,33)(H4,26,27,30,32)
InChIKeyIJFFCZVAVJJPNX-UHFFFAOYSA-N
MW532.07 g/mol
LogP2.19
Rot. Bonds9

About 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide

1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide (PubChem CID 57178457) has the molecular formula C24H30ClN7O3S and a molecular weight of 532.07 g/mol. Its IUPAC name is 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide
PubChem CID57178457
Molecular FormulaC24H30ClN7O3S
Molecular Weight532.07 g/mol
Exact Mass531.18
IUPAC Name1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide
SMILESCNCCNC(=O)C1(CC2(S(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)C=CC=N2)CCCC1
InChIInChI=1S/C24H30ClN7O3S/c1-28-11-12-29-21(33)23(7-2-3-8-23)15-24(9-4-10-31-24)36(34,35)16-5-6-17-18(13-16)20(32-22(26)27)30-14-19(17)25/h4-6,9-10,13-14,28H,2-3,7-8,11-12,15H2,1H3,(H,29,33)(H4,26,27,30,32)
InChIKeyIJFFCZVAVJJPNX-UHFFFAOYSA-N
XLogP2.19
TPSA164.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide (CID 57178457) is 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide is CNCCNC(=O)C1(CC2(S(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)C=CC=N2)CCCC1.
What is the InChIKey of 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide?
The InChIKey is IJFFCZVAVJJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O3S/c1-28-11-12-29-21(33)23(7-2-3-8-23)15-24(9-4-10-31-24)36(34,35)16-5-6-17-18(13-16)20(32-22(26)27)30-14-19(17)25/h4-6,9-10,13-14,28H,2-3,7-8,11-12,15H2,1H3,(H,29,33)(H4,26,27,30,32).
What are the key properties of 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide?
1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide has a molecular weight of 532.07 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 57178457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).