(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide

C18H27N3O2S — CID 56909036

IUPAC(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)NCc3cccs3)CC[C@H]21
InChIInChI=1S/C18H27N3O2S/c1-2-3-9-21-16-8-10-20(13-14(16)6-7-17(21)22)18(23)19-12-15-5-4-11-24-15/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,19,23)/t14-,16+/m0/s1
InChIKeyWITRVJZLFPWALB-GOEBONIOSA-N
MW349.50 g/mol
LogP3.07
Rot. Bonds5

About (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide

(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide (PubChem CID 56909036) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
PubChem CID56909036
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)NCc3cccs3)CC[C@H]21
InChIInChI=1S/C18H27N3O2S/c1-2-3-9-21-16-8-10-20(13-14(16)6-7-17(21)22)18(23)19-12-15-5-4-11-24-15/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,19,23)/t14-,16+/m0/s1
InChIKeyWITRVJZLFPWALB-GOEBONIOSA-N
XLogP3.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-1-propyl-6-(4-thiophen-2-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898397
(4aS,8aR)-6-(1-methylpyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70716063
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
(4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908507
(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908673
(4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(3-methylphenyl)methyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56891558
(4aS,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70784528
(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)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 32695368
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911999

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide (CID 56909036) is (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide is CCCCN1C(=O)CC[C@H]2CN(C(=O)NCc3cccs3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide?
The InChIKey is WITRVJZLFPWALB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-2-3-9-21-16-8-10-20(13-14(16)6-7-17(21)22)18(23)19-12-15-5-4-11-24-15/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,19,23)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide?
(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 56909036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).