[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium

C21H31N6O2+ — CID 7382754

IUPAC[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCO)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H30N6O2/c1-6-18(19-23-24-25-27(19)21(3,4)5)26(9-10-28)13-16-12-15-11-14(2)7-8-17(15)22-20(16)29/h7-8,11-12,18,28H,6,9-10,13H2,1-5H3,(H,22,29)/p+1/t18-/m1/s1
InChIKeyGICXFLXNWDVPNP-GOSISDBHSA-O
MW399.52 g/mol
LogP1.11
Rot. Bonds7

About [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium

[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (PubChem CID 7382754) has the molecular formula C21H31N6O2+ and a molecular weight of 399.52 g/mol. Its IUPAC name is [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
PubChem CID7382754
Molecular FormulaC21H31N6O2+
Molecular Weight399.52 g/mol
Exact Mass399.25
IUPAC Name[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCO)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H30N6O2/c1-6-18(19-23-24-25-27(19)21(3,4)5)26(9-10-28)13-16-12-15-11-14(2)7-8-17(15)22-20(16)29/h7-8,11-12,18,28H,6,9-10,13H2,1-5H3,(H,22,29)/p+1/t18-/m1/s1
InChIKeyGICXFLXNWDVPNP-GOSISDBHSA-O
XLogP1.11
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.11
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]-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-(2-hydroxyethyl)azanium
CID 7382758
[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383230
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)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383334
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200727
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200737
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
[(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-(furan-2-ylmethyl)tetrazol-5-yl]ethyl]-(3-hydroxypropyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7384360
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium (CID 7382754) is [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is CC[C@H](c1nnnn1C(C)(C)C)[NH+](CCO)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
The InChIKey is GICXFLXNWDVPNP-GOSISDBHSA-O. The full InChI is InChI=1S/C21H30N6O2/c1-6-18(19-23-24-25-27(19)21(3,4)5)26(9-10-28)13-16-12-15-11-14(2)7-8-17(15)22-20(16)29/h7-8,11-12,18,28H,6,9-10,13H2,1-5H3,(H,22,29)/p+1/t18-/m1/s1.
What are the key properties of [(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium?
[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium has a molecular weight of 399.52 g/mol, XLogP of 1.11, 7 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)propyl]-(2-hydroxyethyl)-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium is sourced from PubChem (CID 7382754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).