3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C22H32N6O2 — CID 7382767

IUPAC3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1C(C)(C)C)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C22H32N6O2/c1-6-18(20-24-25-26-28(20)22(3,4)5)27(11-8-12-29)14-17-13-16-10-7-9-15(2)19(16)23-21(17)30/h7,9-10,13,18,29H,6,8,11-12,14H2,1-5H3,(H,23,30)/t18-/m1/s1
InChIKeyNKXWPAFPIWOFHN-GOSISDBHSA-N
MW412.54 g/mol
LogP2.91
Rot. Bonds8

About 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 7382767) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID7382767
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1C(C)(C)C)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C22H32N6O2/c1-6-18(20-24-25-26-28(20)22(3,4)5)27(11-8-12-29)14-17-13-16-10-7-9-15(2)19(16)23-21(17)30/h7,9-10,13,18,29H,6,8,11-12,14H2,1-5H3,(H,23,30)/t18-/m1/s1
InChIKeyNKXWPAFPIWOFHN-GOSISDBHSA-N
XLogP2.91
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 23829509
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204216
[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383314
[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(3-hydroxypropyl)-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7383334
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1464982
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 51625369
6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl-[2-(3-methylphenyl)ethyl]amino]methyl]-1H-quinolin-2-one
CID 3201229
3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203603
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
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3201154
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1438057

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 7382767) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one is CC[C@H](c1nnnn1C(C)(C)C)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is NKXWPAFPIWOFHN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-6-18(20-24-25-26-28(20)22(3,4)5)27(11-8-12-29)14-17-13-16-10-7-9-15(2)19(16)23-21(17)30/h7,9-10,13,18,29H,6,8,11-12,14H2,1-5H3,(H,23,30)/t18-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 412.54 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 7382767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).