5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C27H31N3O4S — CID 55509450

About 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 55509450) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 55509450
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1sc2ncn(CCC(=O)N3CC4(CCCC4)c4cc5c(cc4C3C)OCCO5)c(=O)c2c1C
• InChI: InChI=1S/C27H31N3O4S/c1-16-18(3)35-25-24(16)26(32)29(15-28-25)9-6-23(31)30-14-27(7-4-5-8-27)20-13-22-21(33-10-11-34-22)12-19(20)17(30)2/h12-13,15,17H,4-11,14H2,1-3H3
• InChIKey: KWIBPWNUEZOHQP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 55509450) is 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCC(=O)N3CC4(CCCC4)c4cc5c(cc4C3C)OCCO5)c(=O)c2c1C.

What is the InChIKey of 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is KWIBPWNUEZOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-16-18(3)35-25-24(16)26(32)29(15-28-25)9-6-23(31)30-14-27(7-4-5-8-27)20-13-22-21(33-10-11-34-22)12-19(20)17(30)2/h12-13,15,17H,4-11,14H2,1-3H3.

What are the key properties of 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 493.63 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55509450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).