3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

C33H38N6O4 — CID 1455806

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3cccc(OC)c3OC)c(=O)[nH]c2c1
InChIInChI=1S/C33H38N6O4/c1-33(2,3)39-31(35-36-37-39)29(26-19-23-15-16-25(41-4)20-27(23)34-32(26)40)38(18-17-22-11-8-7-9-12-22)21-24-13-10-14-28(42-5)30(24)43-6/h7-16,19-20,29H,17-18,21H2,1-6H3,(H,34,40)/t29-/m0/s1
InChIKeyUMZXPEGMYWYNTN-LJAQVGFWSA-N
MW582.71 g/mol
LogP5.13
Rot. Bonds11

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1455806) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID1455806
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3cccc(OC)c3OC)c(=O)[nH]c2c1
InChIInChI=1S/C33H38N6O4/c1-33(2,3)39-31(35-36-37-39)29(26-19-23-15-16-25(41-4)20-27(23)34-32(26)40)38(18-17-22-11-8-7-9-12-22)21-24-13-10-14-28(42-5)30(24)43-6/h7-16,19-20,29H,17-18,21H2,1-6H3,(H,34,40)/t29-/m0/s1
InChIKeyUMZXPEGMYWYNTN-LJAQVGFWSA-N
XLogP5.13
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606867
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150378
3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3187627
3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606450
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3187731
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3150205
3-[(R)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 98100808
3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 98100807
3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160440
3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 40593730
3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182435

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 1455806) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3cccc(OC)c3OC)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is UMZXPEGMYWYNTN-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-33(2,3)39-31(35-36-37-39)29(26-19-23-15-16-25(41-4)20-27(23)34-32(26)40)38(18-17-22-11-8-7-9-12-22)21-24-13-10-14-28(42-5)30(24)43-6/h7-16,19-20,29H,17-18,21H2,1-6H3,(H,34,40)/t29-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 582.71 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1455806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).