3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C27H33N7O3 — CID 3187527

IUPAC3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C27H33N7O3/c1-18-9-10-19(2)24-20(18)17-21(27(35)28-24)25(26-29-30-31-34(26)15-16-36-3)33-13-11-32(12-14-33)22-7-5-6-8-23(22)37-4/h5-10,17,25H,11-16H2,1-4H3,(H,28,35)
InChIKeySGONJDAPUVRVLW-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.70
Rot. Bonds8

About 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187527) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3187527
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C27H33N7O3/c1-18-9-10-19(2)24-20(18)17-21(27(35)28-24)25(26-29-30-31-34(26)15-16-36-3)33-13-11-32(12-14-33)22-7-5-6-8-23(22)37-4/h5-10,17,25H,11-16H2,1-4H3,(H,28,35)
InChIKeySGONJDAPUVRVLW-UHFFFAOYSA-N
XLogP2.70
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187522
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607584
3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1149069
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130065
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187501
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3195725
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470688
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145343
3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470734
1-[(R)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 7388443
3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607026
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 28503374

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187527) is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is SGONJDAPUVRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18-9-10-19(2)24-20(18)17-21(27(35)28-24)25(26-29-30-31-34(26)15-16-36-3)33-13-11-32(12-14-33)22-7-5-6-8-23(22)37-4/h5-10,17,25H,11-16H2,1-4H3,(H,28,35).
What are the key properties of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 503.61 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).