ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C27H30N2O4 — CID 53300017

IUPACethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2
InChIInChI=1S/C27H30N2O4/c1-2-33-26(32)27-15-9-14-23(27)29(19-21-12-7-4-8-13-21)25(31)22(17-27)16-24(30)28-18-20-10-5-3-6-11-20/h3-8,10-14,22H,2,9,15-19H2,1H3,(H,28,30)/t22-,27+/m1/s1
InChIKeyDHCFAQPHKDSOMG-AMGIVPHBSA-N
MW446.55 g/mol
LogP3.97
Rot. Bonds8

About ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300017) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300017
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Nameethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2
InChIInChI=1S/C27H30N2O4/c1-2-33-26(32)27-15-9-14-23(27)29(19-21-12-7-4-8-13-21)25(31)22(17-27)16-24(30)28-18-20-10-5-3-6-11-20/h3-8,10-14,22H,2,9,15-19H2,1H3,(H,28,30)/t22-,27+/m1/s1
InChIKeyDHCFAQPHKDSOMG-AMGIVPHBSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300017) is ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is DHCFAQPHKDSOMG-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-2-33-26(32)27-15-9-14-23(27)29(19-21-12-7-4-8-13-21)25(31)22(17-27)16-24(30)28-18-20-10-5-3-6-11-20/h3-8,10-14,22H,2,9,15-19H2,1H3,(H,28,30)/t22-,27+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).