7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C29H32N6O2S — CID 1436409

IUPAC7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C29H32N6O2S/c1-20(2)27(28-31-32-33-35(28)14-13-21-8-5-4-6-9-21)34(19-25-10-7-15-38-25)18-23-16-22-11-12-24(37-3)17-26(22)30-29(23)36/h4-12,15-17,20,27H,13-14,18-19H2,1-3H3,(H,30,36)/t27-/m1/s1
InChIKeyZBNMQVCOLBVLJC-HHHXNRCGSA-N
MW528.68 g/mol
LogP5.23
Rot. Bonds11

About 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 1436409) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID1436409
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC Name7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C29H32N6O2S/c1-20(2)27(28-31-32-33-35(28)14-13-21-8-5-4-6-9-21)34(19-25-10-7-15-38-25)18-23-16-22-11-12-24(37-3)17-26(22)30-29(23)36/h4-12,15-17,20,27H,13-14,18-19H2,1-3H3,(H,30,36)/t27-/m1/s1
InChIKeyZBNMQVCOLBVLJC-HHHXNRCGSA-N
XLogP5.23
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[[1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203055
7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1464628
6-methoxy-3-[[[1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 3203111
ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
CID 3203030
6-methyl-3-[[[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465415
ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
CID 645062
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1436489
3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464751
8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1436431
6-methoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 3199480
3-[[furan-2-ylmethyl-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1436352
6,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203214

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 1436409) is 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is COc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is ZBNMQVCOLBVLJC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-20(2)27(28-31-32-33-35(28)14-13-21-8-5-4-6-9-21)34(19-25-10-7-15-38-25)18-23-16-22-11-12-24(37-3)17-26(22)30-29(23)36/h4-12,15-17,20,27H,13-14,18-19H2,1-3H3,(H,30,36)/t27-/m1/s1.
What are the key properties of 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 528.68 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1436409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).