6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

C30H34N6O2 — CID 46900782

IUPAC6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC(C)C)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C30H34N6O2/c1-20(2)32-30(37)28-27-18-38-29-22(6-4-9-26(29)36(27)19-31-28)12-13-34-14-16-35(17-15-34)25-8-5-7-24-23(25)11-10-21(3)33-24/h4-11,19-20H,12-18H2,1-3H3,(H,32,37)
InChIKeyKPSUZBNHNICQLT-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.12
Rot. Bonds6

About 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 46900782) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

Compound Name6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
PubChem CID46900782
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC(C)C)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C30H34N6O2/c1-20(2)32-30(37)28-27-18-38-29-22(6-4-9-26(29)36(27)19-31-28)12-13-34-14-16-35(17-15-34)25-8-5-7-24-23(25)11-10-21(3)33-24/h4-11,19-20H,12-18H2,1-3H3,(H,32,37)
InChIKeyKPSUZBNHNICQLT-UHFFFAOYSA-N
XLogP4.12
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The IUPAC name of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 46900782) is 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.
What is the SMILES notation for 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The canonical SMILES for 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC(C)C)ncn4-5)CC3)cccc2n1.
What is the InChIKey of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The InChIKey is KPSUZBNHNICQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20(2)32-30(37)28-27-18-38-29-22(6-4-9-26(29)36(27)19-31-28)12-13-34-14-16-35(17-15-34)25-8-5-7-24-23(25)11-10-21(3)33-24/h4-11,19-20H,12-18H2,1-3H3,(H,32,37).
What are the key properties of 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 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]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 46900782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).