[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate

C27H29N5O4 — CID 140598066

IUPAC[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate
SMILESCOCCN1CCC(OC(=O)N(C)c2cccc(Cc3nn(-c4cccc(C#N)c4)ccc3=O)c2)C1
InChIInChI=1S/C27H29N5O4/c1-30(27(34)36-24-9-11-31(19-24)13-14-35-2)22-7-3-5-20(15-22)17-25-26(33)10-12-32(29-25)23-8-4-6-21(16-23)18-28/h3-8,10,12,15-16,24H,9,11,13-14,17,19H2,1-2H3
InChIKeyQTXILSKNRBHNMV-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.99
Rot. Bonds8

About [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate

[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate (PubChem CID 140598066) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate
PubChem CID140598066
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate
SMILESCOCCN1CCC(OC(=O)N(C)c2cccc(Cc3nn(-c4cccc(C#N)c4)ccc3=O)c2)C1
InChIInChI=1S/C27H29N5O4/c1-30(27(34)36-24-9-11-31(19-24)13-14-35-2)22-7-3-5-20(15-22)17-25-26(33)10-12-32(29-25)23-8-4-6-21(16-23)18-28/h3-8,10,12,15-16,24H,9,11,13-14,17,19H2,1-2H3
InChIKeyQTXILSKNRBHNMV-UHFFFAOYSA-N
XLogP2.99
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid
CID 70871734
2-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 159647711
3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871526
[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid
CID 70871543
[3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid
CID 70871274
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
CID 67340235
3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 166179176
(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
CID 67339468
2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
CID 70871548
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate?
The IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate (CID 140598066) is [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate?
The canonical SMILES for [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate is COCCN1CCC(OC(=O)N(C)c2cccc(Cc3nn(-c4cccc(C#N)c4)ccc3=O)c2)C1.
What is the InChIKey of [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate?
The InChIKey is QTXILSKNRBHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-30(27(34)36-24-9-11-31(19-24)13-14-35-2)22-7-3-5-20(15-22)17-25-26(33)10-12-32(29-25)23-8-4-6-21(16-23)18-28/h3-8,10,12,15-16,24H,9,11,13-14,17,19H2,1-2H3.
What are the key properties of [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate?
[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate has a molecular weight of 487.56 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 140598066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).