8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

C22H29N7O2 — CID 1145189

IUPAC8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C)CC3)c(=O)[nH]c12
InChIInChI=1S/C22H29N7O2/c1-15-5-3-6-16-13-18(22(30)23-19(15)16)20(28-10-8-27(2)9-11-28)21-24-25-26-29(21)14-17-7-4-12-31-17/h3,5-6,13,17,20H,4,7-12,14H2,1-2H3,(H,23,30)/t17-,20+/m1/s1
InChIKeyHIQDDHGPEOKZTG-XLIONFOSSA-N
MW423.52 g/mol
LogP1.34
Rot. Bonds5

About 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 1145189) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
PubChem CID1145189
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C)CC3)c(=O)[nH]c12
InChIInChI=1S/C22H29N7O2/c1-15-5-3-6-16-13-18(22(30)23-19(15)16)20(28-10-8-27(2)9-11-28)21-24-25-26-29(21)14-17-7-4-12-31-17/h3,5-6,13,17,20H,4,7-12,14H2,1-2H3,(H,23,30)/t17-,20+/m1/s1
InChIKeyHIQDDHGPEOKZTG-XLIONFOSSA-N
XLogP1.34
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145175
8-methyl-3-[morpholin-4-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 649247
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1145223
3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175264
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158407
3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3182764
6,7-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148734
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182888
7,8-dimethyl-3-[(S)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145373
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
7-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161119
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 1145189) is 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C)CC3)c(=O)[nH]c12.
What is the InChIKey of 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The InChIKey is HIQDDHGPEOKZTG-XLIONFOSSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-15-5-3-6-16-13-18(22(30)23-19(15)16)20(28-10-8-27(2)9-11-28)21-24-25-26-29(21)14-17-7-4-12-31-17/h3,5-6,13,17,20H,4,7-12,14H2,1-2H3,(H,23,30)/t17-,20+/m1/s1.
What are the key properties of 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one?
8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 423.52 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1145189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).