pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate

C41H57ClN4O6 — CID 59929369

IUPACpentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(Cn2c(C)nc3c(C(=O)OCCCCC)ccnc32)C(=O)C2(CC)CC2)c1
InChIInChI=1S/C41H57ClN4O6/c1-5-8-10-11-12-13-14-15-16-18-26-51-39(49)30-19-20-33(42)34(27-30)45-38(48)32(36(47)41(7-3)22-23-41)28-46-29(4)44-35-31(21-24-43-37(35)46)40(50)52-25-17-9-6-2/h19-21,24,27,32H,5-18,22-23,25-26,28H2,1-4H3,(H,45,48)
InChIKeyKMQHBNYLFKMJAK-UHFFFAOYSA-N
MW737.38 g/mol
LogP9.83
Rot. Bonds24

About pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate

pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate (PubChem CID 59929369) has the molecular formula C41H57ClN4O6 and a molecular weight of 737.38 g/mol. Its IUPAC name is pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namepentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate
PubChem CID59929369
Molecular FormulaC41H57ClN4O6
Molecular Weight737.38 g/mol
Exact Mass736.40
IUPAC Namepentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(Cn2c(C)nc3c(C(=O)OCCCCC)ccnc32)C(=O)C2(CC)CC2)c1
InChIInChI=1S/C41H57ClN4O6/c1-5-8-10-11-12-13-14-15-16-18-26-51-39(49)30-19-20-33(42)34(27-30)45-38(48)32(36(47)41(7-3)22-23-41)28-46-29(4)44-35-31(21-24-43-37(35)46)40(50)52-25-17-9-6-2/h19-21,24,27,32H,5-18,22-23,25-26,28H2,1-4H3,(H,45,48)
InChIKeyKMQHBNYLFKMJAK-UHFFFAOYSA-N
XLogP9.83
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.38
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate?
The IUPAC name of pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate (CID 59929369) is pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate.
What is the SMILES notation for pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate?
The canonical SMILES for pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(Cn2c(C)nc3c(C(=O)OCCCCC)ccnc32)C(=O)C2(CC)CC2)c1.
What is the InChIKey of pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate?
The InChIKey is KMQHBNYLFKMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57ClN4O6/c1-5-8-10-11-12-13-14-15-16-18-26-51-39(49)30-19-20-33(42)34(27-30)45-38(48)32(36(47)41(7-3)22-23-41)28-46-29(4)44-35-31(21-24-43-37(35)46)40(50)52-25-17-9-6-2/h19-21,24,27,32H,5-18,22-23,25-26,28H2,1-4H3,(H,45,48).
What are the key properties of pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate?
pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate has a molecular weight of 737.38 g/mol, XLogP of 9.83, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate is sourced from PubChem (CID 59929369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).