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

C23H35N6O2+ — CID 7383314

IUPAC[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCc1cccc2cc(C[NH+](CCCO)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12
InChIInChI=1S/C23H34N6O2/c1-15(2)20(21-25-26-27-29(21)23(4,5)6)28(11-8-12-30)14-18-13-17-10-7-9-16(3)19(17)24-22(18)31/h7,9-10,13,15,20,30H,8,11-12,14H2,1-6H3,(H,24,31)/p+1/t20-/m1/s1
InChIKeyJYAHURAOKIOGAK-HXUWFJFHSA-O
MW427.57 g/mol
LogP1.74
Rot. Bonds8

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

[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (PubChem CID 7383314) has the molecular formula C23H35N6O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
PubChem CID7383314
Molecular FormulaC23H35N6O2+
Molecular Weight427.57 g/mol
Exact Mass427.28
IUPAC Name[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCc1cccc2cc(C[NH+](CCCO)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12
InChIInChI=1S/C23H34N6O2/c1-15(2)20(21-25-26-27-29(21)23(4,5)6)28(11-8-12-30)14-18-13-17-10-7-9-16(3)19(17)24-22(18)31/h7,9-10,13,15,20,30H,8,11-12,14H2,1-6H3,(H,24,31)/p+1/t20-/m1/s1
InChIKeyJYAHURAOKIOGAK-HXUWFJFHSA-O
XLogP1.74
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383334
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
[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383230
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 7382767
[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-cyclopentyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382744
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-(2-hydroxyethyl)azanium
CID 7382758
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204216
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1438057
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382754
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
8-methyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 3204335

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (CID 7383314) is [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is Cc1cccc2cc(C[NH+](CCCO)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12.
What is the InChIKey of [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The InChIKey is JYAHURAOKIOGAK-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H34N6O2/c1-15(2)20(21-25-26-27-29(21)23(4,5)6)28(11-8-12-30)14-18-13-17-10-7-9-16(3)19(17)24-22(18)31/h7,9-10,13,15,20,30H,8,11-12,14H2,1-6H3,(H,24,31)/p+1/t20-/m1/s1.
What are the key properties of [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium has a molecular weight of 427.57 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is sourced from PubChem (CID 7383314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).