N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C32H34N6O4 — CID 122632888

IUPACN-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C32H34N6O4/c1-19-5-4-6-20(2)28(19)36-31(40)24-11-14-38-26(24)10-8-22-18-33-32(37-29(22)38)35-25-9-7-21(17-27(25)41-3)30(39)34-23-12-15-42-16-13-23/h4-7,9,11,14,17-18,23H,8,10,12-13,15-16H2,1-3H3,(H,34,39)(H,36,40)(H,33,35,37)
InChIKeyWRYZBCKSXQMHKO-UHFFFAOYSA-N
MW566.66 g/mol
LogP4.90
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632888) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID122632888
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC NameN-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C32H34N6O4/c1-19-5-4-6-20(2)28(19)36-31(40)24-11-14-38-26(24)10-8-22-18-33-32(37-29(22)38)35-25-9-7-21(17-27(25)41-3)30(39)34-23-12-15-42-16-13-23/h4-7,9,11,14,17-18,23H,8,10,12-13,15-16H2,1-3H3,(H,34,39)(H,36,40)(H,33,35,37)
InChIKeyWRYZBCKSXQMHKO-UHFFFAOYSA-N
XLogP4.90
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632888) is N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is WRYZBCKSXQMHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-19-5-4-6-20(2)28(19)36-31(40)24-11-14-38-26(24)10-8-22-18-33-32(37-29(22)38)35-25-9-7-21(17-27(25)41-3)30(39)34-23-12-15-42-16-13-23/h4-7,9,11,14,17-18,23H,8,10,12-13,15-16H2,1-3H3,(H,34,39)(H,36,40)(H,33,35,37).
What are the key properties of N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).