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

C30H32N6O2 — CID 46900954

IUPACN-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CC6)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C30H32N6O2/c1-20-8-11-23-24(32-20)5-3-6-25(23)35-16-14-34(15-17-35)13-12-21-4-2-7-26-29(21)38-18-27-28(31-19-36(26)27)30(37)33-22-9-10-22/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,33,37)
InChIKeyBSRXZCMRRHEYBS-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.88
Rot. Bonds6

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

N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 46900954) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
PubChem CID46900954
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC NameN-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CC6)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C30H32N6O2/c1-20-8-11-23-24(32-20)5-3-6-25(23)35-16-14-34(15-17-35)13-12-21-4-2-7-26-29(21)38-18-27-28(31-19-36(26)27)30(37)33-22-9-10-22/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,33,37)
InChIKeyBSRXZCMRRHEYBS-UHFFFAOYSA-N
XLogP3.88
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 46900954) is N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CC6)ncn4-5)CC3)cccc2n1.
What is the InChIKey of N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The InChIKey is BSRXZCMRRHEYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-20-8-11-23-24(32-20)5-3-6-25(23)35-16-14-34(15-17-35)13-12-21-4-2-7-26-29(21)38-18-27-28(31-19-36(26)27)30(37)33-22-9-10-22/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,33,37).
What are the key properties of N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 46900954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).