4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide

C35H36N6O3 — CID 90387670

About 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide (PubChem CID 90387670) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide
• PubChem CID: 90387670
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• IUPAC Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NCC4CCN(C)CC4)c4ccccc34)c12
• InChI: InChI=1S/C35H36N6O3/c1-19-31(20(2)44-40-19)28-16-29-27(17-30(28)43-5)32-33(37-21(3)38-34(32)39-29)25-10-11-26(24-9-7-6-8-23(24)25)35(42)36-18-22-12-14-41(4)15-13-22/h6-11,16-17,22H,12-15,18H2,1-5H3,(H,36,42)(H,37,38,39)
• InChIKey: WPIYZWJQOZYYMI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide?

The IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide (CID 90387670) is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide.

What is the SMILES notation for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide?

The canonical SMILES for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NCC4CCN(C)CC4)c4ccccc34)c12.

What is the InChIKey of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide?

The InChIKey is WPIYZWJQOZYYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-19-31(20(2)44-40-19)28-16-29-27(17-30(28)43-5)32-33(37-21(3)38-34(32)39-29)25-10-11-26(24-9-7-6-8-23(24)25)35(42)36-18-22-12-14-41(4)15-13-22/h6-11,16-17,22H,12-15,18H2,1-5H3,(H,36,42)(H,37,38,39).

What are the key properties of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide?

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 90387670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).