N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide

C29H36IN6O4S2- — CID 155779330

IUPACN-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide
SMILESCCCN(CCCNS(=O)(=O)c1cccc2cnccc12)[I-]N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C29H36IN6O4S2/c1-2-16-34(17-5-13-33-41(37,38)28-9-3-7-24-22-31-14-11-26(24)28)30-35-18-6-19-36(21-20-35)42(39,40)29-10-4-8-25-23-32-15-12-27(25)29/h3-4,7-12,14-15,22-23,33H,2,5-6,13,16-21H2,1H3/q-1
InChIKeyQQAINFBFLMFUHW-UHFFFAOYSA-N
MW723.68 g/mol
LogP0.48
Rot. Bonds12

About N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide

N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide (PubChem CID 155779330) has the molecular formula C29H36IN6O4S2- and a molecular weight of 723.68 g/mol. Its IUPAC name is N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide
PubChem CID155779330
Molecular FormulaC29H36IN6O4S2-
Molecular Weight723.68 g/mol
Exact Mass723.13
IUPAC NameN-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide
SMILESCCCN(CCCNS(=O)(=O)c1cccc2cnccc12)[I-]N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C29H36IN6O4S2/c1-2-16-34(17-5-13-33-41(37,38)28-9-3-7-24-22-31-14-11-26(24)28)30-35-18-6-19-36(21-20-35)42(39,40)29-10-4-8-25-23-32-15-12-27(25)29/h3-4,7-12,14-15,22-23,33H,2,5-6,13,16-21H2,1H3/q-1
InChIKeyQQAINFBFLMFUHW-UHFFFAOYSA-N
XLogP0.48
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.68
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide (CID 155779330) is N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide is CCCN(CCCNS(=O)(=O)c1cccc2cnccc12)[I-]N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide?
The InChIKey is QQAINFBFLMFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36IN6O4S2/c1-2-16-34(17-5-13-33-41(37,38)28-9-3-7-24-22-31-14-11-26(24)28)30-35-18-6-19-36(21-20-35)42(39,40)29-10-4-8-25-23-32-15-12-27(25)29/h3-4,7-12,14-15,22-23,33H,2,5-6,13,16-21H2,1H3/q-1.
What are the key properties of N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide?
N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide has a molecular weight of 723.68 g/mol, XLogP of 0.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 155779330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).