4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C27H27N5O2 — CID 90388512

IUPAC4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N4CCCC4)c3)c12
InChIInChI=1S/C27H27N5O2/c1-15-24(16(2)34-31-15)21-13-22-20(14-23(21)33-4)25-26(28-17(3)29-27(25)30-22)18-8-7-9-19(12-18)32-10-5-6-11-32/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,28,29,30)
InChIKeyMIVBYOQDWRZQBZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.97
Rot. Bonds4

About 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90388512) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90388512
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N4CCCC4)c3)c12
InChIInChI=1S/C27H27N5O2/c1-15-24(16(2)34-31-15)21-13-22-20(14-23(21)33-4)25-26(28-17(3)29-27(25)30-22)18-8-7-9-19(12-18)32-10-5-6-11-32/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,28,29,30)
InChIKeyMIVBYOQDWRZQBZ-UHFFFAOYSA-N
XLogP5.97
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90388512) is 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N4CCCC4)c3)c12.
What is the InChIKey of 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MIVBYOQDWRZQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-15-24(16(2)34-31-15)21-13-22-20(14-23(21)33-4)25-26(28-17(3)29-27(25)30-22)18-8-7-9-19(12-18)32-10-5-6-11-32/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 453.55 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90388512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).