(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H25N5O2 — CID 56905993

IUPAC(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc[nH]1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1
InChIInChI=1S/C19H25N5O2/c25-18-5-4-15-13-23(19(26)16-3-1-7-21-16)11-6-17(15)24(18)10-2-9-22-12-8-20-14-22/h1,3,7-8,12,14-15,17,21H,2,4-6,9-11,13H2/t15-,17+/m0/s1
InChIKeyLXUXUGCJXZYXAX-DOTOQJQBSA-N
MW355.44 g/mol
LogP1.75
Rot. Bonds5

About (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56905993) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56905993
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc[nH]1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1
InChIInChI=1S/C19H25N5O2/c25-18-5-4-15-13-23(19(26)16-3-1-7-21-16)11-6-17(15)24(18)10-2-9-22-12-8-20-14-22/h1,3,7-8,12,14-15,17,21H,2,4-6,9-11,13H2/t15-,17+/m0/s1
InChIKeyLXUXUGCJXZYXAX-DOTOQJQBSA-N
XLogP1.75
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 126464981
(4aS,8aR)-1-(3-methoxypropyl)-6-(2-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915267
(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
(4aS,8aR)-6-(2-imidazol-1-ylacetyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70726055
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70758891
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-2-carboxylic acid
CID 62873840
(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913445
(4aS,8aR)-1-(4-hydroxybutyl)-6-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916408
N-(4-imidazol-1-ylbutyl)-1H-pyrrole-2-carboxamide
CID 110445327
(2R,3S)-1-(3-imidazol-1-ylpropyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95311627
(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70708685

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56905993) is (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccc[nH]1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1.
What is the InChIKey of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LXUXUGCJXZYXAX-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H25N5O2/c25-18-5-4-15-13-23(19(26)16-3-1-7-21-16)11-6-17(15)24(18)10-2-9-22-12-8-20-14-22/h1,3,7-8,12,14-15,17,21H,2,4-6,9-11,13H2/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 355.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56905993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).