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

C17H26N4O2S — CID 135109176

IUPAC1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C17H26N4O2S/c1-13-4-7-18-16(19-13)24-11-15(23)21-9-6-17(12-22)5-3-8-20(2)14(17)10-21/h4,7,14,22H,3,5-6,8-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyMZORDTAFFMHPCK-RHSMWYFYSA-N
MW350.49 g/mol
LogP1.18
Rot. Bonds4

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

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 135109176) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID135109176
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C17H26N4O2S/c1-13-4-7-18-16(19-13)24-11-15(23)21-9-6-17(12-22)5-3-8-20(2)14(17)10-21/h4,7,14,22H,3,5-6,8-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyMZORDTAFFMHPCK-RHSMWYFYSA-N
XLogP1.18
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[rel-(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)-2-pyrimidinyl]octahydro-1,7-naphthyridin-4a(2H)-yl]methanol
CID 135091833
[(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methylsulfanylpropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
CID 56890092
3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(pyrimidin-2-ylthio)acetyl]piperidin-3-yl}propan-1-ol
CID 72857872
2-(1-(Cyclopropylmethyl)-4-{[(4-methylpyrimidin-2-yl)thio]acetyl}piperazin-2-yl)ethanol
CID 91841483
3-Ethyl-1-{[(4-methylpyrimidin-2-yl)thio]acetyl}piperidine-3-carboxylic acid
CID 118776430
1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 124755807
1-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 124755808
(3S)-3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 125168996
(3R)-3-ethyl-1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 125169011
1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 133138135
[rel-(4aS,8aS)-7-[(2-ethyl-4-pyrimidinyl)methyl]-1-methyloctahydro-1,7-naphthyridin-4a(2H)-yl]methanol
CID 135106632
[rel-(4aS,8aS)-7-[(2-isopropyl-4-pyrimidinyl)methyl]-1-methyloctahydro-1,7-naphthyridin-4a(2H)-yl]methanol
CID 135111634

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 135109176) is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1.
What is the InChIKey of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is MZORDTAFFMHPCK-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-13-4-7-18-16(19-13)24-11-15(23)21-9-6-17(12-22)5-3-8-20(2)14(17)10-21/h4,7,14,22H,3,5-6,8-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 350.49 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 135109176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).