2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide

C30H42ClN5O4 — CID 146309236

About 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide

2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide (PubChem CID 146309236) has the molecular formula C30H42ClN5O4 and a molecular weight of 572.15 g/mol. Its IUPAC name is 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide
• PubChem CID: 146309236
• Molecular Formula: C30H42ClN5O4
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.29
• IUPAC Name: 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide
• SMILES: CCN(c1cc(OC2CC(N3CCNCC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1Cl)C1CCOCC1
• InChI: InChI=1S/C30H42ClN5O4/c1-4-36(21-5-11-39-12-6-21)27-17-24(40-23-14-22(15-23)35-9-7-32-8-10-35)16-25(28(27)31)29(37)33-18-26-19(2)13-20(3)34-30(26)38/h13,16-17,21-23,32H,4-12,14-15,18H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: WZUGHJQBEAAWJN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide?

The IUPAC name of 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide (CID 146309236) is 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide.

What is the SMILES notation for 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide?

The canonical SMILES for 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide is CCN(c1cc(OC2CC(N3CCNCC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1Cl)C1CCOCC1.

What is the InChIKey of 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide?

The InChIKey is WZUGHJQBEAAWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O4/c1-4-36(21-5-11-39-12-6-21)27-17-24(40-23-14-22(15-23)35-9-7-32-8-10-35)16-25(28(27)31)29(37)33-18-26-19(2)13-20(3)34-30(26)38/h13,16-17,21-23,32H,4-12,14-15,18H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide?

2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide has a molecular weight of 572.15 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(3-piperazin-1-ylcyclobutyl)oxybenzamide is sourced from PubChem (CID 146309236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).