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

C36H36N6O4 — CID 90387433

IUPAC4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5COC5)CC4)c4ccccc34)c12
InChIInChI=1S/C36H36N6O4/c1-19-32(20(2)46-41-19)29-15-30-28(16-31(29)44-4)33-34(37-21(3)38-35(33)40-30)26-9-10-27(25-8-6-5-7-24(25)26)36(43)39-22-11-13-42(14-12-22)23-17-45-18-23/h5-10,15-16,22-23H,11-14,17-18H2,1-4H3,(H,39,43)(H,37,38,40)
InChIKeyNLHZWVYLQRZHDF-UHFFFAOYSA-N
MW616.72 g/mol
LogP6.11
Rot. Bonds6

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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide (PubChem CID 90387433) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide
PubChem CID90387433
Molecular FormulaC36H36N6O4
Molecular Weight616.72 g/mol
Exact Mass616.28
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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5COC5)CC4)c4ccccc34)c12
InChIInChI=1S/C36H36N6O4/c1-19-32(20(2)46-41-19)29-15-30-28(16-31(29)44-4)33-34(37-21(3)38-35(33)40-30)26-9-10-27(25-8-6-5-7-24(25)26)36(43)39-22-11-13-42(14-12-22)23-17-45-18-23/h5-10,15-16,22-23H,11-14,17-18H2,1-4H3,(H,39,43)(H,37,38,40)
InChIKeyNLHZWVYLQRZHDF-UHFFFAOYSA-N
XLogP6.11
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide (CID 90387433) 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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5COC5)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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide?
The InChIKey is NLHZWVYLQRZHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4/c1-19-32(20(2)46-41-19)29-15-30-28(16-31(29)44-4)33-34(37-21(3)38-35(33)40-30)26-9-10-27(25-8-6-5-7-24(25)26)36(43)39-22-11-13-42(14-12-22)23-17-45-18-23/h5-10,15-16,22-23H,11-14,17-18H2,1-4H3,(H,39,43)(H,37,38,40).
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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide has a molecular weight of 616.72 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(oxetan-3-yl)piperidin-4-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 90387433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).