(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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

C41H64N2O5 — CID 89142116

IUPAC(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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(C2CC(CC4CCCC4)C(CN4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)O2)C13C(=O)O
InChIInChI=1S/C41H64N2O5/c1-25(2)35-18-31-19-39(24-44)34-11-10-26(3)33(34)20-40(31,41(35,39)38(45)46)37-17-30(16-29-8-6-7-9-29)36(48-37)23-42-14-12-32(13-15-42)43-21-27(4)47-28(5)22-43/h18,24-34,36-37H,6-17,19-23H2,1-5H3,(H,45,46)/t26-,27-,28+,30?,31?,33-,34-,36?,37?,39?,40?,41?/m1/s1
InChIKeyGVUUGIGAKXCHFU-OTORZSRMSA-N
MW664.97 g/mol
LogP6.84
Rot. Bonds9

About (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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

(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 89142116) has the molecular formula C41H64N2O5 and a molecular weight of 664.97 g/mol. Its IUPAC name is (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 CID89142116
Molecular FormulaC41H64N2O5
Molecular Weight664.97 g/mol
Exact Mass664.48
IUPAC Name(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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(C2CC(CC4CCCC4)C(CN4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)O2)C13C(=O)O
InChIInChI=1S/C41H64N2O5/c1-25(2)35-18-31-19-39(24-44)34-11-10-26(3)33(34)20-40(31,41(35,39)38(45)46)37-17-30(16-29-8-6-7-9-29)36(48-37)23-42-14-12-32(13-15-42)43-21-27(4)47-28(5)22-43/h18,24-34,36-37H,6-17,19-23H2,1-5H3,(H,45,46)/t26-,27-,28+,30?,31?,33-,34-,36?,37?,39?,40?,41?/m1/s1
InChIKeyGVUUGIGAKXCHFU-OTORZSRMSA-N
XLogP6.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 89142116) is (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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(C2CC(CC4CCCC4)C(CN4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)O2)C13C(=O)O.
What is the InChIKey of (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 GVUUGIGAKXCHFU-OTORZSRMSA-N. The full InChI is InChI=1S/C41H64N2O5/c1-25(2)35-18-31-19-39(24-44)34-11-10-26(3)33(34)20-40(31,41(35,39)38(45)46)37-17-30(16-29-8-6-7-9-29)36(48-37)23-42-14-12-32(13-15-42)43-21-27(4)47-28(5)22-43/h18,24-34,36-37H,6-17,19-23H2,1-5H3,(H,45,46)/t26-,27-,28+,30?,31?,33-,34-,36?,37?,39?,40?,41?/m1/s1.
What are the key properties of (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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?
(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 664.97 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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 89142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).