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

C29H32N6O2 — CID 46900776

IUPACN,N-dimethyl-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)N(C)C)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C29H32N6O2/c1-20-10-11-22-23(31-20)7-5-8-24(22)34-16-14-33(15-17-34)13-12-21-6-4-9-25-28(21)37-18-26-27(29(36)32(2)3)30-19-35(25)26/h4-11,19H,12-18H2,1-3H3
InChIKeyCQARAGSWXSYCDN-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.69
Rot. Bonds5

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

N,N-dimethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 46900776) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
PubChem CID46900776
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC NameN,N-dimethyl-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)N(C)C)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C29H32N6O2/c1-20-10-11-22-23(31-20)7-5-8-24(22)34-16-14-33(15-17-34)13-12-21-6-4-9-25-28(21)37-18-26-27(29(36)32(2)3)30-19-35(25)26/h4-11,19H,12-18H2,1-3H3
InChIKeyCQARAGSWXSYCDN-UHFFFAOYSA-N
XLogP3.69
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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,N-dimethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 46900776) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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)N(C)C)ncn4-5)CC3)cccc2n1.
What is the InChIKey of N,N-dimethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The InChIKey is CQARAGSWXSYCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-20-10-11-22-23(31-20)7-5-8-24(22)34-16-14-33(15-17-34)13-12-21-6-4-9-25-28(21)37-18-26-27(29(36)32(2)3)30-19-35(25)26/h4-11,19H,12-18H2,1-3H3.
What are the key properties of N,N-dimethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
N,N-dimethyl-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 496.62 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 46900776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).