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

C38H40N6O4 — CID 90387635

IUPAC4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5CCOCC5)CC4)c4ccccc34)c12
InChIInChI=1S/C38H40N6O4/c1-21-34(22(2)48-43-21)31-19-32-30(20-33(31)46-4)35-36(39-23(3)40-37(35)42-32)28-9-10-29(27-8-6-5-7-26(27)28)38(45)41-24-11-15-44(16-12-24)25-13-17-47-18-14-25/h5-10,19-20,24-25H,11-18H2,1-4H3,(H,41,45)(H,39,40,42)
InChIKeyKTZIMLQDIKVTAR-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.89
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-(oxan-4-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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide (PubChem CID 90387635) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 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-(oxan-4-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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide
PubChem CID90387635
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5CCOCC5)CC4)c4ccccc34)c12
InChIInChI=1S/C38H40N6O4/c1-21-34(22(2)48-43-21)31-19-32-30(20-33(31)46-4)35-36(39-23(3)40-37(35)42-32)28-9-10-29(27-8-6-5-7-26(27)28)38(45)41-24-11-15-44(16-12-24)25-13-17-47-18-14-25/h5-10,19-20,24-25H,11-18H2,1-4H3,(H,41,45)(H,39,40,42)
InChIKeyKTZIMLQDIKVTAR-UHFFFAOYSA-N
XLogP6.89
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.89
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-(oxan-4-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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide (CID 90387635) 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-(oxan-4-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-(oxan-4-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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5CCOCC5)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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide?
The InChIKey is KTZIMLQDIKVTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-21-34(22(2)48-43-21)31-19-32-30(20-33(31)46-4)35-36(39-23(3)40-37(35)42-32)28-9-10-29(27-8-6-5-7-26(27)28)38(45)41-24-11-15-44(16-12-24)25-13-17-47-18-14-25/h5-10,19-20,24-25H,11-18H2,1-4H3,(H,41,45)(H,39,40,42).
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-(oxan-4-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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide has a molecular weight of 644.78 g/mol, XLogP of 6.89, 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-(oxan-4-yl)piperidin-4-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 90387635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).