3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C25H36N6O2 — CID 1436118

IUPAC3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C25H36N6O2/c1-16(2)22(23-27-28-29-31(23)25(4,5)6)30(15-20-8-7-11-33-20)14-19-13-18-10-9-17(3)12-21(18)26-24(19)32/h9-10,12-13,16,20,22H,7-8,11,14-15H2,1-6H3,(H,26,32)/t20-,22-/m0/s1
InChIKeyFZMAMIUIEWECLN-UNMCSNQZSA-N
MW452.60 g/mol
LogP3.96
Rot. Bonds7

About 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1436118) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1436118
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C25H36N6O2/c1-16(2)22(23-27-28-29-31(23)25(4,5)6)30(15-20-8-7-11-33-20)14-19-13-18-10-9-17(3)12-21(18)26-24(19)32/h9-10,12-13,16,20,22H,7-8,11,14-15H2,1-6H3,(H,26,32)/t20-,22-/m0/s1
InChIKeyFZMAMIUIEWECLN-UNMCSNQZSA-N
XLogP3.96
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

6-methyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 6557705
6-methyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(oxolan-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3204275
7-methoxy-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(oxolan-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203119
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204192
7,8-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(oxolan-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203348
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436116
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-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074229
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199260
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899755

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1436118) is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is FZMAMIUIEWECLN-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-16(2)22(23-27-28-29-31(23)25(4,5)6)30(15-20-8-7-11-33-20)14-19-13-18-10-9-17(3)12-21(18)26-24(19)32/h9-10,12-13,16,20,22H,7-8,11,14-15H2,1-6H3,(H,26,32)/t20-,22-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 452.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1436118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).