(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C45H54ClN5O6 — CID 175341323

IUPAC(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCC(=O)NC1CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CN4CCCC[C@H]4C(=O)O)cc3Cl)C=CC=C(c3ccccc3)C2(C)C)CC1
InChIInChI=1S/C45H54ClN5O6/c1-32(52)49-37-15-20-50(21-16-37)18-10-22-57-45(17-9-13-38(44(45,2)3)35-11-5-4-6-12-35)31-56-42-25-41(55-30-34-23-33(26-47)27-48-28-34)36(24-39(42)46)29-51-19-8-7-14-40(51)43(53)54/h4-6,9,11-13,17,23-25,27-28,37,40H,7-8,10,14-16,18-22,29-31H2,1-3H3,(H,49,52)(H,53,54)/t40-,45?/m0/s1
InChIKeyDHOSAFBHORLPOT-BMJIBKAESA-N
MW796.41 g/mol
LogP7.43
Rot. Bonds16

About (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175341323) has the molecular formula C45H54ClN5O6 and a molecular weight of 796.41 g/mol. Its IUPAC name is (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID175341323
Molecular FormulaC45H54ClN5O6
Molecular Weight796.41 g/mol
Exact Mass795.38
IUPAC Name(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCC(=O)NC1CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CN4CCCC[C@H]4C(=O)O)cc3Cl)C=CC=C(c3ccccc3)C2(C)C)CC1
InChIInChI=1S/C45H54ClN5O6/c1-32(52)49-37-15-20-50(21-16-37)18-10-22-57-45(17-9-13-38(44(45,2)3)35-11-5-4-6-12-35)31-56-42-25-41(55-30-34-23-33(26-47)27-48-28-34)36(24-39(42)46)29-51-19-8-7-14-40(51)43(53)54/h4-6,9,11-13,17,23-25,27-28,37,40H,7-8,10,14-16,18-22,29-31H2,1-3H3,(H,49,52)(H,53,54)/t40-,45?/m0/s1
InChIKeyDHOSAFBHORLPOT-BMJIBKAESA-N
XLogP7.43
TPSA137.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.41
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175341323) is (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is CC(=O)NC1CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CN4CCCC[C@H]4C(=O)O)cc3Cl)C=CC=C(c3ccccc3)C2(C)C)CC1.
What is the InChIKey of (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DHOSAFBHORLPOT-BMJIBKAESA-N. The full InChI is InChI=1S/C45H54ClN5O6/c1-32(52)49-37-15-20-50(21-16-37)18-10-22-57-45(17-9-13-38(44(45,2)3)35-11-5-4-6-12-35)31-56-42-25-41(55-30-34-23-33(26-47)27-48-28-34)36(24-39(42)46)29-51-19-8-7-14-40(51)43(53)54/h4-6,9,11-13,17,23-25,27-28,37,40H,7-8,10,14-16,18-22,29-31H2,1-3H3,(H,49,52)(H,53,54)/t40-,45?/m0/s1.
What are the key properties of (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 796.41 g/mol, XLogP of 7.43, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175341323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).