[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone

C31H34N6O2 — CID 46899639

IUPAC[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCC6)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C31H34N6O2/c1-22-10-11-24-25(33-22)7-5-8-26(24)35-18-16-34(17-19-35)15-12-23-6-4-9-27-30(23)39-20-28-29(32-21-37(27)28)31(38)36-13-2-3-14-36/h4-11,21H,2-3,12-20H2,1H3
InChIKeyDWJGZXZILMOEGQ-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.22
Rot. Bonds5

About [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone

[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46899639) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID46899639
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCC6)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C31H34N6O2/c1-22-10-11-24-25(33-22)7-5-8-26(24)35-18-16-34(17-19-35)15-12-23-6-4-9-27-30(23)39-20-28-29(32-21-37(27)28)31(38)36-13-2-3-14-36/h4-11,21H,2-3,12-20H2,1H3
InChIKeyDWJGZXZILMOEGQ-UHFFFAOYSA-N
XLogP4.22
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone (CID 46899639) is [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCC6)ncn4-5)CC3)cccc2n1.
What is the InChIKey of [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DWJGZXZILMOEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-22-10-11-24-25(33-22)7-5-8-26(24)35-18-16-34(17-19-35)15-12-23-6-4-9-27-30(23)39-20-28-29(32-21-37(27)28)31(38)36-13-2-3-14-36/h4-11,21H,2-3,12-20H2,1H3.
What are the key properties of [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone?
[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 522.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46899639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).