3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one

C20H29N7O2+2 — CID 7272940

IUPAC3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H27N7O2/c1-14-5-4-6-15-13-16(20(28)21-17(14)15)18(26-9-7-25(2)8-10-26)19-22-23-24-27(19)11-12-29-3/h4-6,13,18H,7-12H2,1-3H3,(H,21,28)/p+2
InChIKeyTVJWFNFERDJQNS-UHFFFAOYSA-P
MW399.50 g/mol
LogP-2.03
Rot. Bonds6

About 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 7272940) has the molecular formula C20H29N7O2+2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID7272940
Molecular FormulaC20H29N7O2+2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H27N7O2/c1-14-5-4-6-15-13-16(20(28)21-17(14)15)18(26-9-7-25(2)8-10-26)19-22-23-24-27(19)11-12-29-3/h4-6,13,18H,7-12H2,1-3H3,(H,21,28)/p+2
InChIKeyTVJWFNFERDJQNS-UHFFFAOYSA-P
XLogP-2.03
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129963
3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6970488
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 7130096
3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130056
6-methoxy-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-quinolin-2-one
CID 7272999
3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7272952
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 7129975
3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7129988
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28503326
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 7272940) is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is TVJWFNFERDJQNS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27N7O2/c1-14-5-4-6-15-13-16(20(28)21-17(14)15)18(26-9-7-25(2)8-10-26)19-22-23-24-27(19)11-12-29-3/h4-6,13,18H,7-12H2,1-3H3,(H,21,28)/p+2.
What are the key properties of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 399.50 g/mol, XLogP of -2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 7272940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).