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)naphthalene-1-carboxamide

C34H34N6O3 — CID 90386921

IUPAC4-[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)naphthalene-1-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C)CC4)c4ccccc34)c12
InChIInChI=1S/C34H34N6O3/c1-18-30(19(2)43-39-18)27-16-28-26(17-29(27)42-5)31-32(35-20(3)36-33(31)38-28)24-10-11-25(23-9-7-6-8-22(23)24)34(41)37-21-12-14-40(4)15-13-21/h6-11,16-17,21H,12-15H2,1-5H3,(H,37,41)(H,35,36,38)
InChIKeyDZUPEOBGVVEOJA-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.34
Rot. Bonds5

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)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)naphthalene-1-carboxamide (PubChem CID 90386921) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 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)naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[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)naphthalene-1-carboxamide
PubChem CID90386921
Molecular FormulaC34H34N6O3
Molecular Weight574.69 g/mol
Exact Mass574.27
IUPAC Name4-[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)naphthalene-1-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C)CC4)c4ccccc34)c12
InChIInChI=1S/C34H34N6O3/c1-18-30(19(2)43-39-18)27-16-28-26(17-29(27)42-5)31-32(35-20(3)36-33(31)38-28)24-10-11-25(23-9-7-6-8-22(23)24)34(41)37-21-12-14-40(4)15-13-21/h6-11,16-17,21H,12-15H2,1-5H3,(H,37,41)(H,35,36,38)
InChIKeyDZUPEOBGVVEOJA-UHFFFAOYSA-N
XLogP6.34
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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)naphthalene-1-carboxamide with MolForge

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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)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)naphthalene-1-carboxamide (CID 90386921) 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)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)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)naphthalene-1-carboxamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(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)naphthalene-1-carboxamide?
The InChIKey is DZUPEOBGVVEOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-18-30(19(2)43-39-18)27-16-28-26(17-29(27)42-5)31-32(35-20(3)36-33(31)38-28)24-10-11-25(23-9-7-6-8-22(23)24)34(41)37-21-12-14-40(4)15-13-21/h6-11,16-17,21H,12-15H2,1-5H3,(H,37,41)(H,35,36,38).
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)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)naphthalene-1-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 6.34, 5 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)naphthalene-1-carboxamide is sourced from PubChem (CID 90386921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).