ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate

C27H31NO4 — CID 164670029

IUPACethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-3-22-23-16-11-17-28(27(29)30-4-2)24(23)26(32-19-21-14-9-6-10-15-21)25(22)31-18-20-12-7-5-8-13-20/h3,5-10,12-16,24-26H,4,11,17-19H2,1-2H3/b22-3-/t24-,25-,26-/m0/s1
InChIKeyMMYPOXMFSUFWQX-VKOAFFOCSA-N
MW433.55 g/mol
LogP5.27
Rot. Bonds7

About ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate

ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (PubChem CID 164670029) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
PubChem CID164670029
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-3-22-23-16-11-17-28(27(29)30-4-2)24(23)26(32-19-21-14-9-6-10-15-21)25(22)31-18-20-12-7-5-8-13-20/h3,5-10,12-16,24-26H,4,11,17-19H2,1-2H3/b22-3-/t24-,25-,26-/m0/s1
InChIKeyMMYPOXMFSUFWQX-VKOAFFOCSA-N
XLogP5.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (CID 164670029) is ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is C/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The InChIKey is MMYPOXMFSUFWQX-VKOAFFOCSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-22-23-16-11-17-28(27(29)30-4-2)24(23)26(32-19-21-14-9-6-10-15-21)25(22)31-18-20-12-7-5-8-13-20/h3,5-10,12-16,24-26H,4,11,17-19H2,1-2H3/b22-3-/t24-,25-,26-/m0/s1.
What are the key properties of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 164670029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).