3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one

C20H26N6O — CID 3150139

IUPAC3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C20H26N6O/c1-13-8-7-9-14-12-15(19(27)21-16(13)14)17(25-10-5-6-11-25)18-22-23-24-26(18)20(2,3)4/h7-9,12,17H,5-6,10-11H2,1-4H3,(H,21,27)
InChIKeyNSQWNKYXAYFMBX-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.76
Rot. Bonds3

About 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3150139) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
PubChem CID3150139
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C20H26N6O/c1-13-8-7-9-14-12-15(19(27)21-16(13)14)17(25-10-5-6-11-25)18-22-23-24-26(18)20(2,3)4/h7-9,12,17H,5-6,10-11H2,1-4H3,(H,21,27)
InChIKeyNSQWNKYXAYFMBX-UHFFFAOYSA-N
XLogP2.76
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074291
3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 7130019
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1074265
8-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-morpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3182863
8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
CID 7116696
3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7272952
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158517
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074359
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1158470
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3182824

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one (CID 3150139) is 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is NSQWNKYXAYFMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13-8-7-9-14-12-15(19(27)21-16(13)14)17(25-10-5-6-11-25)18-22-23-24-26(18)20(2,3)4/h7-9,12,17H,5-6,10-11H2,1-4H3,(H,21,27).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).