N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C30H38N6O3 — CID 135564138

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 135564138) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 135564138
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)cn3)cc3c2OCCN3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C30H38N6O3/c1-19(2)36-12-13-39-28-24(29(37)32-18-25-20(3)14-21(4)33-30(25)38)15-22(16-27(28)36)26-7-6-23(17-31-26)35-10-8-34(5)9-11-35/h6-7,14-17,19H,8-13,18H2,1-5H3,(H,32,37)(H,33,38)
• InChIKey: CZUMPFUVSCSNAO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 135564138) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)cn3)cc3c2OCCN3C(C)C)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is CZUMPFUVSCSNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-19(2)36-12-13-39-28-24(29(37)32-18-25-20(3)14-21(4)33-30(25)38)15-22(16-27(28)36)26-7-6-23(17-31-26)35-10-8-34(5)9-11-35/h6-7,14-17,19H,8-13,18H2,1-5H3,(H,32,37)(H,33,38).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 135564138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).