3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C29H29ClN6O2 — CID 3150089

IUPAC3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C29H29ClN6O2/c1-20-12-13-22-17-24(29(37)31-26(22)16-20)27(28-32-33-34-36(28)14-15-38-2)35(18-21-8-4-3-5-9-21)19-23-10-6-7-11-25(23)30/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,31,37)
InChIKeyNSUIUFONUZTIPX-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.91
Rot. Bonds10

About 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3150089) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3150089
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C29H29ClN6O2/c1-20-12-13-22-17-24(29(37)31-26(22)16-20)27(28-32-33-34-36(28)14-15-38-2)35(18-21-8-4-3-5-9-21)19-23-10-6-7-11-25(23)30/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,31,37)
InChIKeyNSUIUFONUZTIPX-UHFFFAOYSA-N
XLogP4.91
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150078
3-[(R)-[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 28503260
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150373
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607072
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98100838
3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150312
3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3195843
3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3195800
7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3150506
3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157929
3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150001
3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3862327

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3150089) is 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1Cl.
What is the InChIKey of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is NSUIUFONUZTIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-20-12-13-22-17-24(29(37)31-26(22)16-20)27(28-32-33-34-36(28)14-15-38-2)35(18-21-8-4-3-5-9-21)19-23-10-6-7-11-25(23)30/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,31,37).
What are the key properties of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 529.04 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).