7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C24H26N6O — CID 136880729

About 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136880729) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

• Compound Name: 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• PubChem CID: 136880729
• Molecular Formula: C24H26N6O
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.22
• IUPAC Name: 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• SMILES: CN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1c[nH]c3ccccc13)CC2
• InChI: InChI=1S/C24H26N6O/c1-29(15-17-5-4-10-25-13-17)24-27-22-9-12-30(11-8-20(22)23(31)28-24)16-18-14-26-21-7-3-2-6-19(18)21/h2-7,10,13-14,26H,8-9,11-12,15-16H2,1H3,(H,27,28,31)
• InChIKey: CMWTWKWXZRUDPE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The IUPAC name of 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136880729) is 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

What is the SMILES notation for 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The canonical SMILES for 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1c[nH]c3ccccc13)CC2.

What is the InChIKey of 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The InChIKey is CMWTWKWXZRUDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-29(15-17-5-4-10-25-13-17)24-27-22-9-12-30(11-8-20(22)23(31)28-24)16-18-14-26-21-7-3-2-6-19(18)21/h2-7,10,13-14,26H,8-9,11-12,15-16H2,1H3,(H,27,28,31).

What are the key properties of 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 414.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1H-indol-3-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136880729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).