3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C31H40N6O3 — CID 3187476

IUPAC3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1cccc(OC)c1)CC1CCCO1
InChIInChI=1S/C31H40N6O3/c1-7-31(4,5)37-29(33-34-35-37)28(26-17-23-15-20(2)14-21(3)27(23)32-30(26)38)36(19-25-12-9-13-40-25)18-22-10-8-11-24(16-22)39-6/h8,10-11,14-17,25,28H,7,9,12-13,18-19H2,1-6H3,(H,32,38)
InChIKeyQXRAYQRGTCUBBX-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.06
Rot. Bonds10

About 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187476) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID3187476
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1cccc(OC)c1)CC1CCCO1
InChIInChI=1S/C31H40N6O3/c1-7-31(4,5)37-29(33-34-35-37)28(26-17-23-15-20(2)14-21(3)27(23)32-30(26)38)36(19-25-12-9-13-40-25)18-22-10-8-11-24(16-22)39-6/h8,10-11,14-17,25,28H,7,9,12-13,18-19H2,1-6H3,(H,32,38)
InChIKeyQXRAYQRGTCUBBX-UHFFFAOYSA-N
XLogP5.06
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124898112
8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124900348
6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 6551545
3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 40589095
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074229
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 124900277
3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 124900329
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 28503334
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124898312
3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 40588989
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 6551546
3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124898135

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3187476) is 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1cccc(OC)c1)CC1CCCO1.
What is the InChIKey of 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is QXRAYQRGTCUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-7-31(4,5)37-29(33-34-35-37)28(26-17-23-15-20(2)14-21(3)27(23)32-30(26)38)36(19-25-12-9-13-40-25)18-22-10-8-11-24(16-22)39-6/h8,10-11,14-17,25,28H,7,9,12-13,18-19H2,1-6H3,(H,32,38).
What are the key properties of 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 544.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).