3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C31H34N6O2 — CID 1465460

IUPAC3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C31H34N6O2/c1-4-29(30-33-34-35-37(30)20-24-11-13-27(39-3)14-12-24)36(17-16-23-8-6-5-7-9-23)21-26-19-25-18-22(2)10-15-28(25)32-31(26)38/h5-15,18-19,29H,4,16-17,20-21H2,1-3H3,(H,32,38)/t29-/m1/s1
InChIKeyVITYSTQTXDYYLW-GDLZYMKVSA-N
MW522.65 g/mol
LogP5.08
Rot. Bonds11

About 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1465460) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1465460
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C31H34N6O2/c1-4-29(30-33-34-35-37(30)20-24-11-13-27(39-3)14-12-24)36(17-16-23-8-6-5-7-9-23)21-26-19-25-18-22(2)10-15-28(25)32-31(26)38/h5-15,18-19,29H,4,16-17,20-21H2,1-3H3,(H,32,38)/t29-/m1/s1
InChIKeyVITYSTQTXDYYLW-GDLZYMKVSA-N
XLogP5.08
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3201205
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200841
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98104165
6-methoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 3199480
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98103984
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199773
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199192
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
6-methoxy-3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199419

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1465460) is 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is VITYSTQTXDYYLW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-4-29(30-33-34-35-37(30)20-24-11-13-27(39-3)14-12-24)36(17-16-23-8-6-5-7-9-23)21-26-19-25-18-22(2)10-15-28(25)32-31(26)38/h5-15,18-19,29H,4,16-17,20-21H2,1-3H3,(H,32,38)/t29-/m1/s1.
What are the key properties of 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 522.65 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1465460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).