1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate

C58H70Cl2N12O14 — CID 87926413

IUPAC1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.CCOC(=O)OC(C)OC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/2C29H35ClN6O7/c2*1-5-41-29(40)43-18(4)42-28(39)21-7-6-8-22-25(21)34-26(27(38)32-20-11-13-35(14-12-20)17(2)3)36(22)16-24(37)33-23-10-9-19(30)15-31-23/h2*6-10,15,17-18,20H,5,11-14,16H2,1-4H3,(H,32,38)(H,31,33,37)
InChIKeyAIPXMSJAEZPYCH-UHFFFAOYSA-N
MW1230.17 g/mol
LogP8.00
Rot. Bonds20

About 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate

1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate (PubChem CID 87926413) has the molecular formula C58H70Cl2N12O14 and a molecular weight of 1230.17 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
PubChem CID87926413
Molecular FormulaC58H70Cl2N12O14
Molecular Weight1230.17 g/mol
Exact Mass1228.45
IUPAC Name1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.CCOC(=O)OC(C)OC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/2C29H35ClN6O7/c2*1-5-41-29(40)43-18(4)42-28(39)21-7-6-8-22-25(21)34-26(27(38)32-20-11-13-35(14-12-20)17(2)3)36(22)16-24(37)33-23-10-9-19(30)15-31-23/h2*6-10,15,17-18,20H,5,11-14,16H2,1-4H3,(H,32,38)(H,31,33,37)
InChIKeyAIPXMSJAEZPYCH-UHFFFAOYSA-N
XLogP8.00
TPSA307.96 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.17
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate (CID 87926413) is 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate is CCOC(=O)OC(C)OC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.CCOC(=O)OC(C)OC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
The InChIKey is AIPXMSJAEZPYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H35ClN6O7/c2*1-5-41-29(40)43-18(4)42-28(39)21-7-6-8-22-25(21)34-26(27(38)32-20-11-13-35(14-12-20)17(2)3)36(22)16-24(37)33-23-10-9-19(30)15-31-23/h2*6-10,15,17-18,20H,5,11-14,16H2,1-4H3,(H,32,38)(H,31,33,37).
What are the key properties of 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate has a molecular weight of 1230.17 g/mol, XLogP of 8.00, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 87926413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).