3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H39N7O3 — CID 3213046

IUPAC3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCCN1CCOCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C26H39N7O3/c1-4-23(25-28-29-30-33(25)9-5-7-31-10-13-36-14-11-31)32(8-6-12-34)18-22-17-21-16-19(2)15-20(3)24(21)27-26(22)35/h15-17,23,34H,4-14,18H2,1-3H3,(H,27,35)
InChIKeyFFROQDBICZMRDE-UHFFFAOYSA-N
MW497.64 g/mol
LogP2.19
Rot. Bonds12

About 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3213046) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID3213046
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCCN1CCOCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C26H39N7O3/c1-4-23(25-28-29-30-33(25)9-5-7-31-10-13-36-14-11-31)32(8-6-12-34)18-22-17-21-16-19(2)15-20(3)24(21)27-26(22)35/h15-17,23,34H,4-14,18H2,1-3H3,(H,27,35)
InChIKeyFFROQDBICZMRDE-UHFFFAOYSA-N
XLogP2.19
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204658
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 51625369
3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 23829509
6-methyl-3-[[2-morpholin-4-ylethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3204705
3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3213043
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204216
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 7382767
3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1465491
3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 98103982
3-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899445
3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 98103999
ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3200984

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3213046) is 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1CCCN1CCOCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is FFROQDBICZMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-4-23(25-28-29-30-33(25)9-5-7-31-10-13-36-14-11-31)32(8-6-12-34)18-22-17-21-16-19(2)15-20(3)24(21)27-26(22)35/h15-17,23,34H,4-14,18H2,1-3H3,(H,27,35).
What are the key properties of 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 497.64 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3213046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).