6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H21N5O — CID 135861059

About 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861059) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861059
• Molecular Formula: C17H21N5O
• Molecular Weight: 311.39 g/mol
• Exact Mass: 311.17
• IUPAC Name: 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1ccc[nH]1)CC2
• InChI: InChI=1S/C17H21N5O/c23-17-13-11-22(10-12-4-3-8-18-12)9-6-14(13)20-16(21-17)15-5-1-2-7-19-15/h3-4,8,18H,1-2,5-7,9-11H2,(H,20,21,23)
• InChIKey: VLOUBRZIMSWFNP-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 77.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.39
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861059) is 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1ccc[nH]1)CC2.

What is the InChIKey of 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is VLOUBRZIMSWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c23-17-13-11-22(10-12-4-3-8-18-12)9-6-14(13)20-16(21-17)15-5-1-2-7-19-15/h3-4,8,18H,1-2,5-7,9-11H2,(H,20,21,23).

What are the key properties of 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 311.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).