(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide

C40H46N6O2 — CID 166175723

IUPAC(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc(CN2CCC[C@H](C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)C2)cc1
InChIInChI=1S/C40H46N6O2/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)/t31-/m0/s1
InChIKeyXQXLUAZIHQBRBM-HKBQPEDESA-N
MW642.85 g/mol
LogP6.40
Rot. Bonds12

About (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide

(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide (PubChem CID 166175723) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
PubChem CID166175723
Molecular FormulaC40H46N6O2
Molecular Weight642.85 g/mol
Exact Mass642.37
IUPAC Name(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc(CN2CCC[C@H](C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)C2)cc1
InChIInChI=1S/C40H46N6O2/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)/t31-/m0/s1
InChIKeyXQXLUAZIHQBRBM-HKBQPEDESA-N
XLogP6.40
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzamide;hydrochloride
CID 53361168
N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(1H-indol-3-yl)butanamide
CID 11432076
N-[2-(1H-indol-3-yl)ethyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199515
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate
CID 90654207
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 96557817
(3R)-N-[2-(1H-indol-3-yl)ethyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 92633470
(3S)-3-N-[2-(1H-indol-3-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 40972160
1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 118717407
4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide
CID 155666132
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 67974603

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide (CID 166175723) is (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1ccc(CN2CCC[C@H](C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)C2)cc1.
What is the InChIKey of (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide?
The InChIKey is XQXLUAZIHQBRBM-HKBQPEDESA-N. The full InChI is InChI=1S/C40H46N6O2/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)/t31-/m0/s1.
What are the key properties of (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide?
(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide has a molecular weight of 642.85 g/mol, XLogP of 6.40, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 166175723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).