2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C34H40N6O7 — CID 156546301

IUPAC2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2)c(-c2ccc(C(O)NCC3CC3)nc2C(=O)OCCN2CCOCC2)cc1OC
InChIInChI=1S/C34H40N6O7/c1-3-22-18-27(32(41)37-24-8-6-23(7-9-24)31(35)39-44)26(19-29(22)45-2)25-10-11-28(33(42)36-20-21-4-5-21)38-30(25)34(43)47-17-14-40-12-15-46-16-13-40/h3,6-11,18-19,21,33,36,42,44H,1,4-5,12-17,20H2,2H3,(H2,35,39)(H,37,41)
InChIKeyZIBQWJRDSWKZSS-UHFFFAOYSA-N
MW644.73 g/mol
LogP3.23
Rot. Bonds14

About 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 156546301) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID156546301
Molecular FormulaC34H40N6O7
Molecular Weight644.73 g/mol
Exact Mass644.30
IUPAC Name2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2)c(-c2ccc(C(O)NCC3CC3)nc2C(=O)OCCN2CCOCC2)cc1OC
InChIInChI=1S/C34H40N6O7/c1-3-22-18-27(32(41)37-24-8-6-23(7-9-24)31(35)39-44)26(19-29(22)45-2)25-10-11-28(33(42)36-20-21-4-5-21)38-30(25)34(43)47-17-14-40-12-15-46-16-13-40/h3,6-11,18-19,21,33,36,42,44H,1,4-5,12-17,20H2,2H3,(H2,35,39)(H,37,41)
InChIKeyZIBQWJRDSWKZSS-UHFFFAOYSA-N
XLogP3.23
TPSA180.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 147694306
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339539
2-morpholin-4-ylethyl 3-(2-carbamoyl-4-ethenyl-5-methoxyphenyl)-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
CID 142339339
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
sulfo 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 145022191
[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479965
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
CID 158961186
2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 134479810
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 156546301) is 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2)c(-c2ccc(C(O)NCC3CC3)nc2C(=O)OCCN2CCOCC2)cc1OC.
What is the InChIKey of 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is ZIBQWJRDSWKZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-3-22-18-27(32(41)37-24-8-6-23(7-9-24)31(35)39-44)26(19-29(22)45-2)25-10-11-28(33(42)36-20-21-4-5-21)38-30(25)34(43)47-17-14-40-12-15-46-16-13-40/h3,6-11,18-19,21,33,36,42,44H,1,4-5,12-17,20H2,2H3,(H2,35,39)(H,37,41).
What are the key properties of 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 644.73 g/mol, XLogP of 3.23, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 156546301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).