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

C31H38Cl2N2O4 — CID 53300219

IUPACethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C31H38Cl2N2O4/c1-2-39-29(38)31-7-3-4-26(31)35(17-22-5-6-24(32)12-25(22)33)28(37)23(16-31)11-27(36)34-18-30-13-19-8-20(14-30)10-21(9-19)15-30/h4-6,12,19-21,23H,2-3,7-11,13-18H2,1H3,(H,34,36)/t19?,20?,21?,23-,30?,31+/m1/s1
InChIKeyCIEMNMCXFCNZQN-NQOKKQFUSA-N
MW573.56 g/mol
LogP6.29
Rot. Bonds8

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

ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300219) has the molecular formula C31H38Cl2N2O4 and a molecular weight of 573.56 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300219
Molecular FormulaC31H38Cl2N2O4
Molecular Weight573.56 g/mol
Exact Mass572.22
IUPAC Nameethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C31H38Cl2N2O4/c1-2-39-29(38)31-7-3-4-26(31)35(17-22-5-6-24(32)12-25(22)33)28(37)23(16-31)11-27(36)34-18-30-13-19-8-20(14-30)10-21(9-19)15-30/h4-6,12,19-21,23H,2-3,7-11,13-18H2,1H3,(H,34,36)/t19?,20?,21?,23-,30?,31+/m1/s1
InChIKeyCIEMNMCXFCNZQN-NQOKKQFUSA-N
XLogP6.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300219) is ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is CIEMNMCXFCNZQN-NQOKKQFUSA-N. The full InChI is InChI=1S/C31H38Cl2N2O4/c1-2-39-29(38)31-7-3-4-26(31)35(17-22-5-6-24(32)12-25(22)33)28(37)23(16-31)11-27(36)34-18-30-13-19-8-20(14-30)10-21(9-19)15-30/h4-6,12,19-21,23H,2-3,7-11,13-18H2,1H3,(H,34,36)/t19?,20?,21?,23-,30?,31+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 573.56 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).