(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C17H28N4O — CID 72864387

IUPAC(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCCc1cc(N2CC[C@@]3(O)CCN(CC)C[C@H]3C2)nc(C)n1
InChIInChI=1S/C17H28N4O/c1-4-15-10-16(19-13(3)18-15)21-9-7-17(22)6-8-20(5-2)11-14(17)12-21/h10,14,22H,4-9,11-12H2,1-3H3/t14-,17-/m0/s1
InChIKeyBLPQYJBPBIGGPB-YOEHRIQHSA-N
MW304.44 g/mol
LogP1.63
Rot. Bonds3

About (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72864387) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72864387
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCCc1cc(N2CC[C@@]3(O)CCN(CC)C[C@H]3C2)nc(C)n1
InChIInChI=1S/C17H28N4O/c1-4-15-10-16(19-13(3)18-15)21-9-7-17(22)6-8-20(5-2)11-14(17)12-21/h10,14,22H,4-9,11-12H2,1-3H3/t14-,17-/m0/s1
InChIKeyBLPQYJBPBIGGPB-YOEHRIQHSA-N
XLogP1.63
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 97055767
4-(6-ethyl-2-methylpyrimidin-4-yl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133461008
1-(6-ethyl-2-methylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983097
ethene;2-[4-(6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 144625270
4-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]morpholine
CID 133461297
7-(6-ethyl-2-methylpyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 133472365
(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129482942
4-ethyl-2-methyl-6-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]pyrimidine
CID 133460499
1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106701
4-(2,5-dimethylpyrrolidin-1-yl)-6-ethyl-2-methylpyrimidine
CID 133472422
1-cyclopropyl-6-(6-ethyl-2-methylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133461987
4-[3-(2-chlorophenoxy)pyrrolidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133461969

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72864387) is (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CCc1cc(N2CC[C@@]3(O)CCN(CC)C[C@H]3C2)nc(C)n1.
What is the InChIKey of (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is BLPQYJBPBIGGPB-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N4O/c1-4-15-10-16(19-13(3)18-15)21-9-7-17(22)6-8-20(5-2)11-14(17)12-21/h10,14,22H,4-9,11-12H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 304.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72864387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).