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

C27H36Cl2N2O5 — CID 53300222

IUPACethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C27H36Cl2N2O5/c1-3-5-13-35-14-7-12-30-24(32)15-20-17-27(26(34)36-4-2)11-6-8-23(27)31(25(20)33)18-19-9-10-21(28)16-22(19)29/h8-10,16,20H,3-7,11-15,17-18H2,1-2H3,(H,30,32)/t20-,27+/m1/s1
InChIKeyZCPNZJCHJBQKDG-HRFSGMKKSA-N
MW539.50 g/mol
LogP5.28
Rot. Bonds13

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

ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300222) has the molecular formula C27H36Cl2N2O5 and a molecular weight of 539.50 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300222
Molecular FormulaC27H36Cl2N2O5
Molecular Weight539.50 g/mol
Exact Mass538.20
IUPAC Nameethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C27H36Cl2N2O5/c1-3-5-13-35-14-7-12-30-24(32)15-20-17-27(26(34)36-4-2)11-6-8-23(27)31(25(20)33)18-19-9-10-21(28)16-22(19)29/h8-10,16,20H,3-7,11-15,17-18H2,1-2H3,(H,30,32)/t20-,27+/m1/s1
InChIKeyZCPNZJCHJBQKDG-HRFSGMKKSA-N
XLogP5.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300222) is ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is ZCPNZJCHJBQKDG-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H36Cl2N2O5/c1-3-5-13-35-14-7-12-30-24(32)15-20-17-27(26(34)36-4-2)11-6-8-23(27)31(25(20)33)18-19-9-10-21(28)16-22(19)29/h8-10,16,20H,3-7,11-15,17-18H2,1-2H3,(H,30,32)/t20-,27+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 539.50 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).