6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one

C22H30N4O3S — CID 110133667

IUPAC6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1cnc2sc(C(=O)N3CCC[C@@]4(C)[C@@H]3CCCN4C(C)=O)c(C)c2c1=O
InChIInChI=1S/C22H30N4O3S/c1-5-10-24-13-23-19-17(20(24)28)14(2)18(30-19)21(29)25-11-7-9-22(4)16(25)8-6-12-26(22)15(3)27/h13,16H,5-12H2,1-4H3/t16-,22-/m0/s1
InChIKeyZJYFHDJDGSKYCB-AOMKIAJQSA-N
MW430.57 g/mol
LogP3.18
Rot. Bonds3

About 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one

6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110133667) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID110133667
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1cnc2sc(C(=O)N3CCC[C@@]4(C)[C@@H]3CCCN4C(C)=O)c(C)c2c1=O
InChIInChI=1S/C22H30N4O3S/c1-5-10-24-13-23-19-17(20(24)28)14(2)18(30-19)21(29)25-11-7-9-22(4)16(25)8-6-12-26(22)15(3)27/h13,16H,5-12H2,1-4H3/t16-,22-/m0/s1
InChIKeyZJYFHDJDGSKYCB-AOMKIAJQSA-N
XLogP3.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 6618555
1-[(4aS,8aS)-8a-methyl-5-(1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140196
3-(2-ethoxyethyl)-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065777
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3526239
6-acetyl-3-hexyl-5-methylthieno[2,3-d]pyrimidin-4-one
CID 19244979
6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 6618596
(4-ethoxyphenyl) 5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxylate
CID 15998645
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3604620
6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 19244986
6-acetyl-5-methyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19244973
6-acetyl-3-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 19245001
5-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4640999

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one (CID 110133667) is 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one is CCCn1cnc2sc(C(=O)N3CCC[C@@]4(C)[C@@H]3CCCN4C(C)=O)c(C)c2c1=O.
What is the InChIKey of 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZJYFHDJDGSKYCB-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-5-10-24-13-23-19-17(20(24)28)14(2)18(30-19)21(29)25-11-7-9-22(4)16(25)8-6-12-26(22)15(3)27/h13,16H,5-12H2,1-4H3/t16-,22-/m0/s1.
What are the key properties of 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one?
6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).