[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

C37H38N6O4 — CID 90387511

IUPAC[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c4ccccc34)c12
InChIInChI=1S/C37H38N6O4/c1-21-33(22(2)47-41-21)30-19-31-29(20-32(30)45-4)34-35(38-23(3)39-36(34)40-31)27-9-10-28(26-8-6-5-7-25(26)27)37(44)43-15-13-42(14-16-43)24-11-17-46-18-12-24/h5-10,19-20,24H,11-18H2,1-4H3,(H,38,39,40)
InChIKeyPKPOLFIGMSRSCD-UHFFFAOYSA-N
MW630.75 g/mol
LogP6.46
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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 90387511) has the molecular formula C37H38N6O4 and a molecular weight of 630.75 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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
PubChem CID90387511
Molecular FormulaC37H38N6O4
Molecular Weight630.75 g/mol
Exact Mass630.30
IUPAC Name[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c4ccccc34)c12
InChIInChI=1S/C37H38N6O4/c1-21-33(22(2)47-41-21)30-19-31-29(20-32(30)45-4)34-35(38-23(3)39-36(34)40-31)27-9-10-28(26-8-6-5-7-25(26)27)37(44)43-15-13-42(14-16-43)24-11-17-46-18-12-24/h5-10,19-20,24H,11-18H2,1-4H3,(H,38,39,40)
InChIKeyPKPOLFIGMSRSCD-UHFFFAOYSA-N
XLogP6.46
TPSA109.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone 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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 90387511) is [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.
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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The InChIKey is PKPOLFIGMSRSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O4/c1-21-33(22(2)47-41-21)30-19-31-29(20-32(30)45-4)34-35(38-23(3)39-36(34)40-31)27-9-10-28(26-8-6-5-7-25(26)27)37(44)43-15-13-42(14-16-43)24-11-17-46-18-12-24/h5-10,19-20,24H,11-18H2,1-4H3,(H,38,39,40).
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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 630.75 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 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]naphthalen-1-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90387511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).