2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate

C35H39N5O7 — CID 147694306

IUPAC2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Cc2ccc(C(N)=NO)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCN2CCOCC2)cc1OC
InChIInChI=1S/C35H39N5O7/c1-3-24-19-28(30(41)18-22-6-8-25(9-7-22)33(36)39-44)27(20-31(24)45-2)26-10-11-29(34(42)37-21-23-4-5-23)38-32(26)35(43)47-17-14-40-12-15-46-16-13-40/h3,6-11,19-20,23,44H,1,4-5,12-18,21H2,2H3,(H2,36,39)(H,37,42)
InChIKeyGROWWYJEQYVOJH-UHFFFAOYSA-N
MW641.73 g/mol
LogP3.55
Rot. Bonds14

About 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate

2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 147694306) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID147694306
Molecular FormulaC35H39N5O7
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Name2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Cc2ccc(C(N)=NO)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCN2CCOCC2)cc1OC
InChIInChI=1S/C35H39N5O7/c1-3-24-19-28(30(41)18-22-6-8-25(9-7-22)33(36)39-44)27(20-31(24)45-2)26-10-11-29(34(42)37-21-23-4-5-23)38-32(26)35(43)47-17-14-40-12-15-46-16-13-40/h3,6-11,19-20,23,44H,1,4-5,12-18,21H2,2H3,(H2,36,39)(H,37,42)
InChIKeyGROWWYJEQYVOJH-UHFFFAOYSA-N
XLogP3.55
TPSA165.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 148650104
2-morpholin-4-ylethyl 6-[(cyclopropylmethylamino)-hydroxymethyl]-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 156546301
2-morpholin-4-ylethyl 3-(2-carbamoyl-4-ethenyl-5-methoxyphenyl)-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
CID 142339339
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
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid
CID 161399349
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 156546566
2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane
CID 142339401
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
methyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-5-methoxy-2-methylphenyl)pyridine-2-carboxylate
CID 167243253

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 147694306) is 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Cc2ccc(C(N)=NO)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCN2CCOCC2)cc1OC.
What is the InChIKey of 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is GROWWYJEQYVOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-3-24-19-28(30(41)18-22-6-8-25(9-7-22)33(36)39-44)27(20-31(24)45-2)26-10-11-29(34(42)37-21-23-4-5-23)38-32(26)35(43)47-17-14-40-12-15-46-16-13-40/h3,6-11,19-20,23,44H,1,4-5,12-18,21H2,2H3,(H2,36,39)(H,37,42).
What are the key properties of 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate?
2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 641.73 g/mol, XLogP of 3.55, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 147694306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).