(2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide

C41H57N5O4 — CID 10462250

IUPAC(2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIInChI=1S/C41H57N5O4/c1-5-7-17-27-44(28-18-8-6-2)40(48)33-25-29-45(41(49)46(35-20-11-9-12-21-35)36-22-13-10-14-23-36)37(31-33)39(47)42-26-30-43(3)32-34-19-15-16-24-38(34)50-4/h9-16,19-24,33,37H,5-8,17-18,25-32H2,1-4H3,(H,42,47)/t33-,37-/m0/s1
InChIKeyPYMQWQVPOYGEIM-WNOXWKSXSA-N
MW683.94 g/mol
LogP7.49
Rot. Bonds18

About (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide

(2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide (PubChem CID 10462250) has the molecular formula C41H57N5O4 and a molecular weight of 683.94 g/mol. Its IUPAC name is (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name(2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
PubChem CID10462250
Molecular FormulaC41H57N5O4
Molecular Weight683.94 g/mol
Exact Mass683.44
IUPAC Name(2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIInChI=1S/C41H57N5O4/c1-5-7-17-27-44(28-18-8-6-2)40(48)33-25-29-45(41(49)46(35-20-11-9-12-21-35)36-22-13-10-14-23-36)37(31-33)39(47)42-26-30-43(3)32-34-19-15-16-24-38(34)50-4/h9-16,19-24,33,37H,5-8,17-18,25-32H2,1-4H3,(H,42,47)/t33-,37-/m0/s1
InChIKeyPYMQWQVPOYGEIM-WNOXWKSXSA-N
XLogP7.49
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.94
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
The IUPAC name of (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide (CID 10462250) is (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide.
What is the SMILES notation for (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
The canonical SMILES for (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide is CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1.
What is the InChIKey of (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
The InChIKey is PYMQWQVPOYGEIM-WNOXWKSXSA-N. The full InChI is InChI=1S/C41H57N5O4/c1-5-7-17-27-44(28-18-8-6-2)40(48)33-25-29-45(41(49)46(35-20-11-9-12-21-35)36-22-13-10-14-23-36)37(31-33)39(47)42-26-30-43(3)32-34-19-15-16-24-38(34)50-4/h9-16,19-24,33,37H,5-8,17-18,25-32H2,1-4H3,(H,42,47)/t33-,37-/m0/s1.
What are the key properties of (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
(2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide has a molecular weight of 683.94 g/mol, XLogP of 7.49, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide is sourced from PubChem (CID 10462250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).