3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C30H31ClN6O2 — CID 3150312

IUPAC3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN6O2/c1-20-15-24-17-26(30(38)32-27(24)16-21(20)2)28(29-33-34-35-37(29)13-14-39-3)36(18-22-7-5-4-6-8-22)19-23-9-11-25(31)12-10-23/h4-12,15-17,28H,13-14,18-19H2,1-3H3,(H,32,38)
InChIKeyLWOBVKYRUFANSN-UHFFFAOYSA-N
MW543.07 g/mol
LogP5.22
Rot. Bonds10

About 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3150312) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3150312
Molecular FormulaC30H31ClN6O2
Molecular Weight543.07 g/mol
Exact Mass542.22
IUPAC Name3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN6O2/c1-20-15-24-17-26(30(38)32-27(24)16-21(20)2)28(29-33-34-35-37(29)13-14-39-3)36(18-22-7-5-4-6-8-22)19-23-9-11-25(31)12-10-23/h4-12,15-17,28H,13-14,18-19H2,1-3H3,(H,32,38)
InChIKeyLWOBVKYRUFANSN-UHFFFAOYSA-N
XLogP5.22
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187548
3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150001
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150089
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(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-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28503326
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150373
3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607420
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607072
3-[[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187872
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28503244

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3150312) is 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is LWOBVKYRUFANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-20-15-24-17-26(30(38)32-27(24)16-21(20)2)28(29-33-34-35-37(29)13-14-39-3)36(18-22-7-5-4-6-8-22)19-23-9-11-25(31)12-10-23/h4-12,15-17,28H,13-14,18-19H2,1-3H3,(H,32,38).
What are the key properties of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 543.07 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).