3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline

C20H26N6O3S — CID 159339554

IUPAC3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C20H26N6O3S/c1-14-10-17-18(11-15(14)2)23-13-16(12-21)20(17)26-7-3-6-25(8-9-26)19(27)4-5-24-30(22,28)29/h10-11,13,24H,3-9H2,1-2H3,(H2,22,28,29)
InChIKeyKIZXEKFUYMVMHE-UHFFFAOYSA-N
MW430.53 g/mol
LogP0.95
Rot. Bonds5

About 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline

3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline (PubChem CID 159339554) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline.

Molecular Properties

Compound Name3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline
PubChem CID159339554
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C20H26N6O3S/c1-14-10-17-18(11-15(14)2)23-13-16(12-21)20(17)26-7-3-6-25(8-9-26)19(27)4-5-24-30(22,28)29/h10-11,13,24H,3-9H2,1-2H3,(H2,22,28,29)
InChIKeyKIZXEKFUYMVMHE-UHFFFAOYSA-N
XLogP0.95
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline?
The IUPAC name of 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline (CID 159339554) is 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline.
What is the SMILES notation for 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline?
The canonical SMILES for 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline is Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline?
The InChIKey is KIZXEKFUYMVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-14-10-17-18(11-15(14)2)23-13-16(12-21)20(17)26-7-3-6-25(8-9-26)19(27)4-5-24-30(22,28)29/h10-11,13,24H,3-9H2,1-2H3,(H2,22,28,29).
What are the key properties of 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline?
3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline has a molecular weight of 430.53 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline is sourced from PubChem (CID 159339554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).