3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one

C24H27N6O+ — CID 6970889

IUPAC3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H26N6O/c1-16-12-19-14-20(24(31)25-21(19)13-17(16)2)22(29-10-6-7-11-29)23-26-27-28-30(23)15-18-8-4-3-5-9-18/h3-5,8-9,12-14,22H,6-7,10-11,15H2,1-2H3,(H,25,31)/p+1/t22-/m0/s1
InChIKeyIZXNPINOKYYHPD-QFIPXVFZSA-O
MW415.52 g/mol
LogP1.95
Rot. Bonds5

About 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 6970889) has the molecular formula C24H27N6O+ and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID6970889
Molecular FormulaC24H27N6O+
Molecular Weight415.52 g/mol
Exact Mass415.22
IUPAC Name3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H26N6O/c1-16-12-19-14-20(24(31)25-21(19)13-17(16)2)22(29-10-6-7-11-29)23-26-27-28-30(23)15-18-8-4-3-5-9-18/h3-5,8-9,12-14,22H,6-7,10-11,15H2,1-2H3,(H,25,31)/p+1/t22-/m0/s1
InChIKeyIZXNPINOKYYHPD-QFIPXVFZSA-O
XLogP1.95
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 6970620
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-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148667
6,7-dimethyl-3-[(R)-morpholin-4-ium-4-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970898
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159416
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98100838
3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150312
7-[[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183591
7-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160897
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 7272885

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one (CID 6970889) is 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is IZXNPINOKYYHPD-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H26N6O/c1-16-12-19-14-20(24(31)25-21(19)13-17(16)2)22(29-10-6-7-11-29)23-26-27-28-30(23)15-18-8-4-3-5-9-18/h3-5,8-9,12-14,22H,6-7,10-11,15H2,1-2H3,(H,25,31)/p+1/t22-/m0/s1.
What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 415.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 6970889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).