(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H26N4OS — CID 70726408

IUPAC(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNc1ncccc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1
InChIInChI=1S/C20H26N4OS/c21-20-16(3-1-9-22-20)14-23-10-8-18-15(13-23)5-6-19(25)24(18)11-7-17-4-2-12-26-17/h1-4,9,12,15,18H,5-8,10-11,13-14H2,(H2,21,22)/t15-,18+/m0/s1
InChIKeyFUZYQWZSRJZMHP-MAUKXSAKSA-N
MW370.52 g/mol
LogP2.78
Rot. Bonds5

About (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70726408) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70726408
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNc1ncccc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1
InChIInChI=1S/C20H26N4OS/c21-20-16(3-1-9-22-20)14-23-10-8-18-15(13-23)5-6-19(25)24(18)11-7-17-4-2-12-26-17/h1-4,9,12,15,18H,5-8,10-11,13-14H2,(H2,21,22)/t15-,18+/m0/s1
InChIKeyFUZYQWZSRJZMHP-MAUKXSAKSA-N
XLogP2.78
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-(furan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883212
(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-(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)-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-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
(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)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56917333
(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755628
(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
(5aS,9aR)-1-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124772

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70726408) is (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Nc1ncccc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1.
What is the InChIKey of (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FUZYQWZSRJZMHP-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H26N4OS/c21-20-16(3-1-9-22-20)14-23-10-8-18-15(13-23)5-6-19(25)24(18)11-7-17-4-2-12-26-17/h1-4,9,12,15,18H,5-8,10-11,13-14H2,(H2,21,22)/t15-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 370.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70726408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).