(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

About (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 24876002) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name	(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
PubChem CID	24876002
Molecular Formula	C31H40N4O4
Molecular Weight	532.69 g/mol
Exact Mass	532.30
IUPAC Name	(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILES	COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCc3ccc(O)cc3)C2)C2CC2)c2ccccc21
InChI	InChI=1S/C31H40N4O4/c1-39-16-4-15-34-20-25(28-5-2-3-6-29(28)34)21-35(26-9-10-26)31(38)24-17-23(18-32-19-24)30(37)33-14-13-22-7-11-27(36)12-8-22/h2-3,5-8,11-12,20,23-24,26,32,36H,4,9-10,13-19,21H2,1H3,(H,33,37)/t23-,24+/m0/s1
InChIKey	CHNMFGWGMSIJFN-BJKOFHAPSA-N
XLogP	3.46
TPSA	95.83 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (CID 24876002) is (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.

What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?

The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCc3ccc(O)cc3)C2)C2CC2)c2ccccc21.

What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?

The InChIKey is CHNMFGWGMSIJFN-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-39-16-4-15-34-20-25(28-5-2-3-6-29(28)34)21-35(26-9-10-26)31(38)24-17-23(18-32-19-24)30(37)33-14-13-22-7-11-27(36)12-8-22/h2-3,5-8,11-12,20,23-24,26,32,36H,4,9-10,13-19,21H2,1H3,(H,33,37)/t23-,24+/m0/s1.

What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?

(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24876002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).