[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone

C20H31N3O2S — CID 135109898

IUPAC[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCN1CCC[C@]2(CO)CCN(C3CCN(C(=O)c4cccs4)CC3)C[C@@H]12
InChIInChI=1S/C20H31N3O2S/c1-21-9-3-7-20(15-24)8-12-23(14-18(20)21)16-5-10-22(11-6-16)19(25)17-4-2-13-26-17/h2,4,13,16,18,24H,3,5-12,14-15H2,1H3/t18-,20-/m1/s1
InChIKeyVQELZOHDWQNYHE-UYAOXDASSA-N
MW377.55 g/mol
LogP2.13
Rot. Bonds3

About [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone

[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 135109898) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID135109898
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCN1CCC[C@]2(CO)CCN(C3CCN(C(=O)c4cccs4)CC3)C[C@@H]12
InChIInChI=1S/C20H31N3O2S/c1-21-9-3-7-20(15-24)8-12-23(14-18(20)21)16-5-10-22(11-6-16)19(25)17-4-2-13-26-17/h2,4,13,16,18,24H,3,5-12,14-15H2,1H3/t18-,20-/m1/s1
InChIKeyVQELZOHDWQNYHE-UYAOXDASSA-N
XLogP2.13
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103421
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337940
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883080
(6S)-6-benzyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
CID 137337165
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 135109898) is [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone is CN1CCC[C@]2(CO)CCN(C3CCN(C(=O)c4cccs4)CC3)C[C@@H]12.
What is the InChIKey of [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VQELZOHDWQNYHE-UYAOXDASSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-21-9-3-7-20(15-24)8-12-23(14-18(20)21)16-5-10-22(11-6-16)19(25)17-4-2-13-26-17/h2,4,13,16,18,24H,3,5-12,14-15H2,1H3/t18-,20-/m1/s1.
What are the key properties of [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 377.55 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 135109898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).