3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate

C27H23Cl2N5O8 — CID 56599616

IUPAC3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
SMILESO=C(NC(=O)c1cccc(C(=O)OCCCCl)n1)c1cccc(C(=O)NC(=O)c2cccc(C(=O)OCCCCl)n2)n1
InChIInChI=1S/C27H23Cl2N5O8/c28-12-4-14-41-26(39)20-10-2-8-18(31-20)24(37)33-22(35)16-6-1-7-17(30-16)23(36)34-25(38)19-9-3-11-21(32-19)27(40)42-15-5-13-29/h1-3,6-11H,4-5,12-15H2,(H,33,35,37)(H,34,36,38)
InChIKeyVTILPVCFCNLIKG-UHFFFAOYSA-N
MW616.41 g/mol
LogP2.58
Rot. Bonds12

About 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate

3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 56599616) has the molecular formula C27H23Cl2N5O8 and a molecular weight of 616.41 g/mol. Its IUPAC name is 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
PubChem CID56599616
Molecular FormulaC27H23Cl2N5O8
Molecular Weight616.41 g/mol
Exact Mass615.09
IUPAC Name3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
SMILESO=C(NC(=O)c1cccc(C(=O)OCCCCl)n1)c1cccc(C(=O)NC(=O)c2cccc(C(=O)OCCCCl)n2)n1
InChIInChI=1S/C27H23Cl2N5O8/c28-12-4-14-41-26(39)20-10-2-8-18(31-20)24(37)33-22(35)16-6-1-7-17(30-16)23(36)34-25(38)19-9-3-11-21(32-19)27(40)42-15-5-13-29/h1-3,6-11H,4-5,12-15H2,(H,33,35,37)(H,34,36,38)
InChIKeyVTILPVCFCNLIKG-UHFFFAOYSA-N
XLogP2.58
TPSA183.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

Isopropyl 6-({[4-(acetylamino)phenyl]amino}carbonyl)pyridine-2-carboxylate
CID 3235826
Propan-2-YL 6-[(6-{6-[(propan-2-yloxy)carbonyl]pyridine-2-amido}pyridin-2-YL)carbamoyl]pyridine-2-carboxylate
CID 4684432
Ethyl 6-({6-[6-(ethoxycarbonyl)pyridine-2-amido]pyridin-2-YL}carbamoyl)pyridine-2-carboxylate
CID 5023417
Methyl 6-({6-[6-(methoxycarbonyl)pyridine-2-amido]pyridin-2-YL}carbamoyl)pyridine-2-carboxylate
CID 3969909
6,14-Dimethyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 85684969
Methyl 6-[[6-[(6-methoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 101540317
Propyl 6-[[6-[(6-propoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 101540318
Ethyl {6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
CID 102393255
Ethyl 6-[[6-[[6-[(6-ethoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 102393256
Methyl 6-[(6-methoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carboxylate
CID 102423547
Methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate
CID 139199661
Methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate
CID 139199663

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate (CID 56599616) is 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate is O=C(NC(=O)c1cccc(C(=O)OCCCCl)n1)c1cccc(C(=O)NC(=O)c2cccc(C(=O)OCCCCl)n2)n1.
What is the InChIKey of 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is VTILPVCFCNLIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O8/c28-12-4-14-41-26(39)20-10-2-8-18(31-20)24(37)33-22(35)16-6-1-7-17(30-16)23(36)34-25(38)19-9-3-11-21(32-19)27(40)42-15-5-13-29/h1-3,6-11H,4-5,12-15H2,(H,33,35,37)(H,34,36,38).
What are the key properties of 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate?
3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 616.41 g/mol, XLogP of 2.58, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 56599616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).