chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride

C31H33Cl4N5O6 — CID 155070328

IUPACchloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
SMILESCl.ClC(Cl)Cl.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCO)cc1
InChIInChI=1S/C30H31N5O6.CHCl3.ClH/c1-3-18-14-23(28(37)34-20-8-6-19(7-9-20)27(31)32)22(15-25(18)40-2)21-10-11-24(29(38)33-16-17-4-5-17)35-26(21)30(39)41-13-12-36;2-1(3)4;/h3,6-11,14-15,17,36H,1,4-5,12-13,16H2,2H3,(H3,31,32)(H,33,38)(H,34,37);1H;1H
InChIKeySZLCLRBHOCTIAB-UHFFFAOYSA-N
MW713.45 g/mol
LogP5.63
Rot. Bonds12

About chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride

chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride (PubChem CID 155070328) has the molecular formula C31H33Cl4N5O6 and a molecular weight of 713.45 g/mol. Its IUPAC name is chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namechloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
PubChem CID155070328
Molecular FormulaC31H33Cl4N5O6
Molecular Weight713.45 g/mol
Exact Mass711.12
IUPAC Namechloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
SMILESCl.ClC(Cl)Cl.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCO)cc1
InChIInChI=1S/C30H31N5O6.CHCl3.ClH/c1-3-18-14-23(28(37)34-20-8-6-19(7-9-20)27(31)32)22(15-25(18)40-2)21-10-11-24(29(38)33-16-17-4-5-17)35-26(21)30(39)41-13-12-36;2-1(3)4;/h3,6-11,14-15,17,36H,1,4-5,12-13,16H2,2H3,(H3,31,32)(H,33,38)(H,34,37);1H;1H
InChIKeySZLCLRBHOCTIAB-UHFFFAOYSA-N
XLogP5.63
TPSA176.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.45
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
sulfo 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 145022191
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479965
chloroform;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 155070338
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779
1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479890
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751
propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 148650104
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
CID 142339437
methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate
CID 118878592
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140

Frequently Asked Questions

What is the IUPAC name of chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride?
The IUPAC name of chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride (CID 155070328) is chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride?
The canonical SMILES for chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride is Cl.ClC(Cl)Cl.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCO)cc1.
What is the InChIKey of chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride?
The InChIKey is SZLCLRBHOCTIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6.CHCl3.ClH/c1-3-18-14-23(28(37)34-20-8-6-19(7-9-20)27(31)32)22(15-25(18)40-2)21-10-11-24(29(38)33-16-17-4-5-17)35-26(21)30(39)41-13-12-36;2-1(3)4;/h3,6-11,14-15,17,36H,1,4-5,12-13,16H2,2H3,(H3,31,32)(H,33,38)(H,34,37);1H;1H.
What are the key properties of chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride?
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride has a molecular weight of 713.45 g/mol, XLogP of 5.63, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 155070328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).