[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate

C73H100ClN11O9 — CID 87521976

IUPAC[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate
SMILESCCCOc1nc(N2CCC[C@@H](CC(=O)OC(=O)C(OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(NCCc5ccc(Cl)cc5)n4)C3)[C@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(N5CCCCC5)n4)C3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C73H100ClN11O9/c1-2-44-92-72-60(71(90)78-57-25-11-5-12-26-57)33-36-63(81-72)84-42-16-19-52(48-84)46-65(87)94-73(91)66(53-20-17-43-85(49-53)62-35-32-59(68(80-62)82-39-13-6-14-40-82)70(89)77-56-23-9-4-10-24-56)93-64(86)45-51-18-15-41-83(47-51)61-34-31-58(69(88)76-55-21-7-3-8-22-55)67(79-61)75-38-37-50-27-29-54(74)30-28-50/h27-36,51-53,55-57,66H,2-26,37-49H2,1H3,(H,75,79)(H,76,88)(H,77,89)(H,78,90)/t51-,52-,53-,66?/m0/s1
InChIKeyZNZCMTJDDZHVJS-VFVMZEBTSA-N
MW1311.12 g/mol
LogP11.96
Rot. Bonds24

About [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate

[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate (PubChem CID 87521976) has the molecular formula C73H100ClN11O9 and a molecular weight of 1311.12 g/mol. Its IUPAC name is [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Name[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate
PubChem CID87521976
Molecular FormulaC73H100ClN11O9
Molecular Weight1311.12 g/mol
Exact Mass1309.74
IUPAC Name[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate
SMILESCCCOc1nc(N2CCC[C@@H](CC(=O)OC(=O)C(OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(NCCc5ccc(Cl)cc5)n4)C3)[C@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(N5CCCCC5)n4)C3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C73H100ClN11O9/c1-2-44-92-72-60(71(90)78-57-25-11-5-12-26-57)33-36-63(81-72)84-42-16-19-52(48-84)46-65(87)94-73(91)66(53-20-17-43-85(49-53)62-35-32-59(68(80-62)82-39-13-6-14-40-82)70(89)77-56-23-9-4-10-24-56)93-64(86)45-51-18-15-41-83(47-51)61-34-31-58(69(88)76-55-21-7-3-8-22-55)67(79-61)75-38-37-50-27-29-54(74)30-28-50/h27-36,51-53,55-57,66H,2-26,37-49H2,1H3,(H,75,79)(H,76,88)(H,77,89)(H,78,90)/t51-,52-,53-,66?/m0/s1
InChIKeyZNZCMTJDDZHVJS-VFVMZEBTSA-N
XLogP11.96
TPSA229.86 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.12
LogP ≤ 511.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate (CID 87521976) is [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate is CCCOc1nc(N2CCC[C@@H](CC(=O)OC(=O)C(OC(=O)C[C@@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(NCCc5ccc(Cl)cc5)n4)C3)[C@H]3CCCN(c4ccc(C(=O)NC5CCCCC5)c(N5CCCCC5)n4)C3)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is ZNZCMTJDDZHVJS-VFVMZEBTSA-N. The full InChI is InChI=1S/C73H100ClN11O9/c1-2-44-92-72-60(71(90)78-57-25-11-5-12-26-57)33-36-63(81-72)84-42-16-19-52(48-84)46-65(87)94-73(91)66(53-20-17-43-85(49-53)62-35-32-59(68(80-62)82-39-13-6-14-40-82)70(89)77-56-23-9-4-10-24-56)93-64(86)45-51-18-15-41-83(47-51)61-34-31-58(69(88)76-55-21-7-3-8-22-55)67(79-61)75-38-37-50-27-29-54(74)30-28-50/h27-36,51-53,55-57,66H,2-26,37-49H2,1H3,(H,75,79)(H,76,88)(H,77,89)(H,78,90)/t51-,52-,53-,66?/m0/s1.
What are the key properties of [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate?
[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 1311.12 g/mol, XLogP of 11.96, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetyl] 2-[2-[(3S)-1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-piperidin-1-yl-2-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 87521976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).