[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium

C22H33N6O2+ — CID 7383230

IUPAC[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCc1ccc2cc(C[NH+](CCO)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C22H32N6O2/c1-14(2)19(20-24-25-26-28(20)22(4,5)6)27(9-10-29)13-17-12-16-8-7-15(3)11-18(16)23-21(17)30/h7-8,11-12,14,19,29H,9-10,13H2,1-6H3,(H,23,30)/p+1/t19-/m0/s1
InChIKeyQUENTPIVUJAYSU-IBGZPJMESA-O
MW413.55 g/mol
LogP1.35
Rot. Bonds7

About [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium

[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (PubChem CID 7383230) has the molecular formula C22H33N6O2+ and a molecular weight of 413.55 g/mol. Its IUPAC name is [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
PubChem CID7383230
Molecular FormulaC22H33N6O2+
Molecular Weight413.55 g/mol
Exact Mass413.27
IUPAC Name[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCc1ccc2cc(C[NH+](CCO)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C22H32N6O2/c1-14(2)19(20-24-25-26-28(20)22(4,5)6)27(9-10-29)13-17-12-16-8-7-15(3)11-18(16)23-21(17)30/h7-8,11-12,14,19,29H,9-10,13H2,1-6H3,(H,23,30)/p+1/t19-/m0/s1
InChIKeyQUENTPIVUJAYSU-IBGZPJMESA-O
XLogP1.35
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382754
[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383314
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-(2-hydroxyethyl)azanium
CID 7382758
(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
CID 7383243
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
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436116
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063
(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 6972298
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 7116867

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (CID 7383230) is [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is Cc1ccc2cc(C[NH+](CCO)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1.
What is the InChIKey of [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The InChIKey is QUENTPIVUJAYSU-IBGZPJMESA-O. The full InChI is InChI=1S/C22H32N6O2/c1-14(2)19(20-24-25-26-28(20)22(4,5)6)27(9-10-29)13-17-12-16-8-7-15(3)11-18(16)23-21(17)30/h7-8,11-12,14,19,29H,9-10,13H2,1-6H3,(H,23,30)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium has a molecular weight of 413.55 g/mol, XLogP of 1.35, 7 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)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is sourced from PubChem (CID 7383230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).