6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one

C22H30N6O — CID 1157790

IUPAC6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCCC3)cc2c1
InChIInChI=1S/C22H30N6O/c1-5-15-9-10-18-16(13-15)14-17(21(29)23-18)19(27-11-7-8-12-27)20-24-25-26-28(20)22(3,4)6-2/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)/t19-/m1/s1
InChIKeyGGJAFNYACSZGNL-LJQANCHMSA-N
MW394.52 g/mol
LogP3.41
Rot. Bonds6

About 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one

6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 1157790) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
PubChem CID1157790
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCCC3)cc2c1
InChIInChI=1S/C22H30N6O/c1-5-15-9-10-18-16(13-15)14-17(21(29)23-18)19(27-11-7-8-12-27)20-24-25-26-28(20)22(3,4)6-2/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)/t19-/m1/s1
InChIKeyGGJAFNYACSZGNL-LJQANCHMSA-N
XLogP3.41
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1157824
3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40595093
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 40595197
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024
8-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161325
8-[(R)-azepan-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161412
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
7-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159959
6-ethyl-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7272883
3-[(R)-(1-benzyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-ethyl-1H-quinolin-2-one
CID 1148307
3-[2-azaspiro[5.5]undecan-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182455

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (CID 1157790) is 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCCC3)cc2c1.
What is the InChIKey of 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The InChIKey is GGJAFNYACSZGNL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N6O/c1-5-15-9-10-18-16(13-15)14-17(21(29)23-18)19(27-11-7-8-12-27)20-24-25-26-28(20)22(3,4)6-2/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)/t19-/m1/s1.
What are the key properties of 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1157790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).