6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one

C29H37N7O4 — CID 3186361

IUPAC6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C29H37N7O4/c1-3-40-26-9-10-27-23(18-26)17-24(29(37)30-27)20-35(12-4-11-34-13-15-39-16-14-34)21-28-31-32-33-36(28)19-22-5-7-25(38-2)8-6-22/h5-10,17-18H,3-4,11-16,19-21H2,1-2H3,(H,30,37)
InChIKeyNUZVYVDNPAZYFT-UHFFFAOYSA-N
MW547.66 g/mol
LogP2.69
Rot. Bonds13

About 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one

6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 3186361) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one
PubChem CID3186361
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Name6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C29H37N7O4/c1-3-40-26-9-10-27-23(18-26)17-24(29(37)30-27)20-35(12-4-11-34-13-15-39-16-14-34)21-28-31-32-33-36(28)19-22-5-7-25(38-2)8-6-22/h5-10,17-18H,3-4,11-16,19-21H2,1-2H3,(H,30,37)
InChIKeyNUZVYVDNPAZYFT-UHFFFAOYSA-N
XLogP2.69
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one (CID 3186361) is 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is NUZVYVDNPAZYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-3-40-26-9-10-27-23(18-26)17-24(29(37)30-27)20-35(12-4-11-34-13-15-39-16-14-34)21-28-31-32-33-36(28)19-22-5-7-25(38-2)8-6-22/h5-10,17-18H,3-4,11-16,19-21H2,1-2H3,(H,30,37).
What are the key properties of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 547.66 g/mol, XLogP of 2.69, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(3-morpholin-4-ylpropyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3186361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).