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

C34H35N5O4 — CID 136932979

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

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide (PubChem CID 136932979) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide
• PubChem CID: 136932979
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide
• SMILES: COc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(C)N=C3c1ccc(C(=O)NC2CCC(O)CC2)c2ccccc12
• InChI: InChI=1S/C34H35N5O4/c1-17-30(18(2)43-39-17)27-15-28-26(16-29(27)42-4)31-32(35-19(3)36-33(31)38-28)24-13-14-25(23-8-6-5-7-22(23)24)34(41)37-20-9-11-21(40)12-10-20/h5-8,13-16,19-21,36,38,40H,9-12H2,1-4H3,(H,37,41)
• InChIKey: BXTPGTCDLIGMJT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 124.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
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-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide?

The IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide (CID 136932979) is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide.

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

The canonical SMILES for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide is COc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(C)N=C3c1ccc(C(=O)NC2CCC(O)CC2)c2ccccc12.

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

The InChIKey is BXTPGTCDLIGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-17-30(18(2)43-39-17)27-15-28-26(16-29(27)42-4)31-32(35-19(3)36-33(31)38-28)24-13-14-25(23-8-6-5-7-22(23)24)34(41)37-20-9-11-21(40)12-10-20/h5-8,13-16,19-21,36,38,40H,9-12H2,1-4H3,(H,37,41).

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

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 6.24, 5 rotatable bonds, 4 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-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-yl]-N-(4-hydroxycyclohexyl)naphthalene-1-carboxamide is sourced from PubChem (CID 136932979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).