(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C42H66N2O4 — CID 89142061

IUPAC(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2([C@H]2C[C@H](CC4CCCC4)[C@H](CN4CCC(CCN5CCCCC5)CC4)O2)[C@]13C(=O)O
InChIInChI=1S/C42H66N2O4/c1-28(2)36-23-33-24-40(27-45)35-12-11-29(3)34(35)25-41(33,42(36,40)39(46)47)38-22-32(21-31-9-5-6-10-31)37(48-38)26-44-19-14-30(15-20-44)13-18-43-16-7-4-8-17-43/h23,27-35,37-38H,4-22,24-26H2,1-3H3,(H,46,47)/t29-,32+,33?,34-,35-,37+,38-,40?,41?,42+/m1/s1
InChIKeyIVWKSNZAKFVZKT-KZBSODFNSA-N
MW663.00 g/mol
LogP7.85
Rot. Bonds11

About (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 89142061) has the molecular formula C42H66N2O4 and a molecular weight of 663.00 g/mol. Its IUPAC name is (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID89142061
Molecular FormulaC42H66N2O4
Molecular Weight663.00 g/mol
Exact Mass662.50
IUPAC Name(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2([C@H]2C[C@H](CC4CCCC4)[C@H](CN4CCC(CCN5CCCCC5)CC4)O2)[C@]13C(=O)O
InChIInChI=1S/C42H66N2O4/c1-28(2)36-23-33-24-40(27-45)35-12-11-29(3)34(35)25-41(33,42(36,40)39(46)47)38-22-32(21-31-9-5-6-10-31)37(48-38)26-44-19-14-30(15-20-44)13-18-43-16-7-4-8-17-43/h23,27-35,37-38H,4-22,24-26H2,1-3H3,(H,46,47)/t29-,32+,33?,34-,35-,37+,38-,40?,41?,42+/m1/s1
InChIKeyIVWKSNZAKFVZKT-KZBSODFNSA-N
XLogP7.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 89142061) is (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2([C@H]2C[C@H](CC4CCCC4)[C@H](CN4CCC(CCN5CCCCC5)CC4)O2)[C@]13C(=O)O.
What is the InChIKey of (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is IVWKSNZAKFVZKT-KZBSODFNSA-N. The full InChI is InChI=1S/C42H66N2O4/c1-28(2)36-23-33-24-40(27-45)35-12-11-29(3)34(35)25-41(33,42(36,40)39(46)47)38-22-32(21-31-9-5-6-10-31)37(48-38)26-44-19-14-30(15-20-44)13-18-43-16-7-4-8-17-43/h23,27-35,37-38H,4-22,24-26H2,1-3H3,(H,46,47)/t29-,32+,33?,34-,35-,37+,38-,40?,41?,42+/m1/s1.
What are the key properties of (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 663.00 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 89142061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).