[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate

C35H37N4O6+ — CID 123774966

IUPAC[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OCC1CCCN1C(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C35H36N4O6/c1-26(40)43-24-31-12-8-20-39(31)35(42)45-25-38-19-7-9-28(22-38)21-36-34(41)37-30-17-15-27(16-18-30)23-44-33-14-6-5-13-32(33)29-10-3-2-4-11-29/h2-7,9-11,13-19,22,31H,8,12,20-21,23-25H2,1H3,(H-,36,37,41)/p+1
InChIKeyANSVJRFKZUKTMU-UHFFFAOYSA-O
MW609.70 g/mol
LogP5.66
Rot. Bonds11

About [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate

[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 123774966) has the molecular formula C35H37N4O6+ and a molecular weight of 609.70 g/mol. Its IUPAC name is [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID123774966
Molecular FormulaC35H37N4O6+
Molecular Weight609.70 g/mol
Exact Mass609.27
IUPAC Name[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OCC1CCCN1C(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C35H36N4O6/c1-26(40)43-24-31-12-8-20-39(31)35(42)45-25-38-19-7-9-28(22-38)21-36-34(41)37-30-17-15-27(16-18-30)23-44-33-14-6-5-13-32(33)29-10-3-2-4-11-29/h2-7,9-11,13-19,22,31H,8,12,20-21,23-25H2,1H3,(H-,36,37,41)/p+1
InChIKeyANSVJRFKZUKTMU-UHFFFAOYSA-O
XLogP5.66
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 72943460
N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate
CID 72943708
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 88907391
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 118550333
[4-(methylamino)phenyl]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 176556052
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
1-(4-fluorophenyl)-3-[[1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
CID 10224695
9H-fluoren-9-ylmethyl 2-(2-acetyloxyethyl)piperidine-1-carboxylate
CID 72747808

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate (CID 123774966) is [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate is CC(=O)OCC1CCCN1C(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ANSVJRFKZUKTMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36N4O6/c1-26(40)43-24-31-12-8-20-39(31)35(42)45-25-38-19-7-9-28(22-38)21-36-34(41)37-30-17-15-27(16-18-30)23-44-33-14-6-5-13-32(33)29-10-3-2-4-11-29/h2-7,9-11,13-19,22,31H,8,12,20-21,23-25H2,1H3,(H-,36,37,41)/p+1.
What are the key properties of [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 609.70 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123774966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).