1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine

C29H33N5O — CID 143193417

IUPAC1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine
SMILESCC1=CCN=C2COc3c(CCN4CCN(c5cccc6nc(C)ccc56)C[C@@H]4C)cccc3N12
InChIInChI=1S/C29H33N5O/c1-20-10-11-24-25(31-20)7-5-8-26(24)33-17-16-32(22(3)18-33)15-13-23-6-4-9-27-29(23)35-19-28-30-14-12-21(2)34(27)28/h4-12,22H,13-19H2,1-3H3/t22-/m0/s1
InChIKeyBWZPIDAOUWJWQJ-QFIPXVFZSA-N
MW467.62 g/mol
LogP4.81
Rot. Bonds4

About 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine

1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine (PubChem CID 143193417) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine
PubChem CID143193417
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine
SMILESCC1=CCN=C2COc3c(CCN4CCN(c5cccc6nc(C)ccc56)C[C@@H]4C)cccc3N12
InChIInChI=1S/C29H33N5O/c1-20-10-11-24-25(31-20)7-5-8-26(24)33-17-16-32(22(3)18-33)15-13-23-6-4-9-27-29(23)35-19-28-30-14-12-21(2)34(27)28/h4-12,22H,13-19H2,1-3H3/t22-/m0/s1
InChIKeyBWZPIDAOUWJWQJ-QFIPXVFZSA-N
XLogP4.81
TPSA44.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[(2R)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]imidazo[1,5-a]quinoline-3-carboxylic acid
CID 66682429
3-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3a,4-dihydro-3H-triazolo[5,1-c][1,4]benzoxazine
CID 143193470
azanium 6-[2-[(2R)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]triazolo[1,5-a]quinoline-3-carboxylate
CID 66684568
azanium 6-[2-[(2R)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]imidazo[1,5-a]quinoline-3-carboxylate
CID 66682428
6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid
CID 58064114
6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride
CID 66684910
5-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 91453986
1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine
CID 76683078
azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone
CID 46899638
5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline
CID 59141028
N-cyclopentyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide;dihydrochloride
CID 46900957
N,N-dimethyl-6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 58064227

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine?
The IUPAC name of 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine (CID 143193417) is 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine?
The canonical SMILES for 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine is CC1=CCN=C2COc3c(CCN4CCN(c5cccc6nc(C)ccc56)C[C@@H]4C)cccc3N12.
What is the InChIKey of 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine?
The InChIKey is BWZPIDAOUWJWQJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N5O/c1-20-10-11-24-25(31-20)7-5-8-26(24)33-17-16-32(22(3)18-33)15-13-23-6-4-9-27-29(23)35-19-28-30-14-12-21(2)34(27)28/h4-12,22H,13-19H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine?
1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine has a molecular weight of 467.62 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 143193417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).