3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C26H32N6O2S — CID 28503334

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12
InChIInChI=1S/C26H32N6O2S/c1-17-8-5-9-18-14-21(25(33)27-22(17)18)23(24-28-29-30-32(24)26(2,3)4)31(15-19-10-6-12-34-19)16-20-11-7-13-35-20/h5,7-9,11,13-14,19,23H,6,10,12,15-16H2,1-4H3,(H,27,33)/t19-,23+/m0/s1
InChIKeySMBYLMQWBIAIGA-WMZHIEFXSA-N
MW492.65 g/mol
LogP4.41
Rot. Bonds7

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 28503334) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID28503334
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12
InChIInChI=1S/C26H32N6O2S/c1-17-8-5-9-18-14-21(25(33)27-22(17)18)23(24-28-29-30-32(24)26(2,3)4)31(15-19-10-6-12-34-19)16-20-11-7-13-35-20/h5,7-9,11,13-14,19,23H,6,10,12,15-16H2,1-4H3,(H,27,33)/t19-,23+/m0/s1
InChIKeySMBYLMQWBIAIGA-WMZHIEFXSA-N
XLogP4.41
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124900348
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1074323
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074231
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 6551546
3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 40589095
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124898312
6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 6551545
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 124898372
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 28606890
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 28606346
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3187081

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 28503334) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is SMBYLMQWBIAIGA-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-17-8-5-9-18-14-21(25(33)27-22(17)18)23(24-28-29-30-32(24)26(2,3)4)31(15-19-10-6-12-34-19)16-20-11-7-13-35-20/h5,7-9,11,13-14,19,23H,6,10,12,15-16H2,1-4H3,(H,27,33)/t19-,23+/m0/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 492.65 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28503334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).