(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide

C16H27N5O3S — CID 56902890

IUPAC(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1
InChIInChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-6-15-14(12-20)4-5-16(22)21(15)9-3-8-19-11-7-17-13-19/h7,11,13-15H,3-6,8-10,12H2,1-2H3/t14-,15+/m0/s1
InChIKeyAVUSNAVPRAZZOU-LSDHHAIUSA-N
MW369.49 g/mol
LogP0.39
Rot. Bonds6

About (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide

(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide (PubChem CID 56902890) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
PubChem CID56902890
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1
InChIInChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-6-15-14(12-20)4-5-16(22)21(15)9-3-8-19-11-7-17-13-19/h7,11,13-15H,3-6,8-10,12H2,1-2H3/t14-,15+/m0/s1
InChIKeyAVUSNAVPRAZZOU-LSDHHAIUSA-N
XLogP0.39
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide?
The IUPAC name of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide (CID 56902890) is (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide.
What is the SMILES notation for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide?
The canonical SMILES for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide is CN(C)S(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1.
What is the InChIKey of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide?
The InChIKey is AVUSNAVPRAZZOU-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-6-15-14(12-20)4-5-16(22)21(15)9-3-8-19-11-7-17-13-19/h7,11,13-15H,3-6,8-10,12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide?
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-N,N-dimethyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide is sourced from PubChem (CID 56902890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).