[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium

C23H35N6O2+ — CID 7383334

IUPAC[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCCC[C@@H](c1nnnn1C(C)(C)C)[NH+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C23H34N6O2/c1-6-9-19(21-25-26-27-29(21)23(3,4)5)28(12-8-13-30)15-18-14-17-11-7-10-16(2)20(17)24-22(18)31/h7,10-11,14,19,30H,6,8-9,12-13,15H2,1-5H3,(H,24,31)/p+1/t19-/m0/s1
InChIKeyYPJPIUMVFNEGKH-IBGZPJMESA-O
MW427.57 g/mol
LogP1.89
Rot. Bonds9

About [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium

[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (PubChem CID 7383334) has the molecular formula C23H35N6O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
PubChem CID7383334
Molecular FormulaC23H35N6O2+
Molecular Weight427.57 g/mol
Exact Mass427.28
IUPAC Name[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCCC[C@@H](c1nnnn1C(C)(C)C)[NH+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C23H34N6O2/c1-6-9-19(21-25-26-27-29(21)23(3,4)5)28(12-8-13-30)15-18-14-17-11-7-10-16(2)20(17)24-22(18)31/h7,10-11,14,19,30H,6,8-9,12-13,15H2,1-5H3,(H,24,31)/p+1/t19-/m0/s1
InChIKeyYPJPIUMVFNEGKH-IBGZPJMESA-O
XLogP1.89
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxypropyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7099430
[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383314
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-(2-hydroxyethyl)azanium
CID 7382758
[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-cyclopentyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382744
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 7382767
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382754
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
2-hydroxyethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382683
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074291
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6963314
[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383230

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (CID 7383334) is [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is CCC[C@@H](c1nnnn1C(C)(C)C)[NH+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The InChIKey is YPJPIUMVFNEGKH-IBGZPJMESA-O. The full InChI is InChI=1S/C23H34N6O2/c1-6-9-19(21-25-26-27-29(21)23(3,4)5)28(12-8-13-30)15-18-14-17-11-7-10-16(2)20(17)24-22(18)31/h7,10-11,14,19,30H,6,8-9,12-13,15H2,1-5H3,(H,24,31)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium has a molecular weight of 427.57 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is sourced from PubChem (CID 7383334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).