3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H37N7O3 — CID 1171051

IUPAC3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
InChIInChI=1S/C29H37N7O3/c1-21-5-8-24-17-25(29(37)30-28(24)22(21)2)19-35(12-4-11-34-13-15-39-16-14-34)20-27-31-32-33-36(27)18-23-6-9-26(38-3)10-7-23/h5-10,17H,4,11-16,18-20H2,1-3H3,(H,30,37)
InChIKeyCRFAGOMPOHMCJD-UHFFFAOYSA-N
MW531.66 g/mol
LogP2.91
Rot. Bonds11

About 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1171051) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1171051
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
InChIInChI=1S/C29H37N7O3/c1-21-5-8-24-17-25(29(37)30-28(24)22(21)2)19-35(12-4-11-34-13-15-39-16-14-34)20-27-31-32-33-36(27)18-23-6-9-26(38-3)10-7-23/h5-10,17H,4,11-16,18-20H2,1-3H3,(H,30,37)
InChIKeyCRFAGOMPOHMCJD-UHFFFAOYSA-N
XLogP2.91
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[(1-benzyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170927
3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
7,8-dimethyl-3-[[2-morpholin-4-ylethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3186251
3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200354
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463902
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1464083
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171024
3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171148
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1170993
6-ethoxy-3-[[3-hydroxypropyl-[[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3213025
3-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463983

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1171051) is 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1.
What is the InChIKey of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is CRFAGOMPOHMCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-21-5-8-24-17-25(29(37)30-28(24)22(21)2)19-35(12-4-11-34-13-15-39-16-14-34)20-27-31-32-33-36(27)18-23-6-9-26(38-3)10-7-23/h5-10,17H,4,11-16,18-20H2,1-3H3,(H,30,37).
What are the key properties of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 531.66 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).