(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride

C29H37Cl2N5O2 — CID 155537306

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride
SMILESCOc1ccc2nc3c(c(NCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIInChI=1S/C29H35N5O2.2ClH/c1-36-20-12-13-27-23(17-20)28(22-9-3-5-11-26(22)34-27)31-14-6-7-15-32-29(35)24(30)16-19-18-33-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,33H,3,5-7,9,11,14-16,30H2,1H3,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1
InChIKeyFYGWJOPZJNDLNY-ASMAMLKCSA-N
MW558.55 g/mol
LogP5.33
Rot. Bonds10

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride (PubChem CID 155537306) has the molecular formula C29H37Cl2N5O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride
PubChem CID155537306
Molecular FormulaC29H37Cl2N5O2
Molecular Weight558.55 g/mol
Exact Mass557.23
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride
SMILESCOc1ccc2nc3c(c(NCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIInChI=1S/C29H35N5O2.2ClH/c1-36-20-12-13-27-23(17-20)28(22-9-3-5-11-26(22)34-27)31-14-6-7-15-32-29(35)24(30)16-19-18-33-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,33H,3,5-7,9,11,14-16,30H2,1H3,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1
InChIKeyFYGWJOPZJNDLNY-ASMAMLKCSA-N
XLogP5.33
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride (CID 155537306) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride is COc1ccc2nc3c(c(NCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride?
The InChIKey is FYGWJOPZJNDLNY-ASMAMLKCSA-N. The full InChI is InChI=1S/C29H35N5O2.2ClH/c1-36-20-12-13-27-23(17-20)28(22-9-3-5-11-26(22)34-27)31-14-6-7-15-32-29(35)24(30)16-19-18-33-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,33H,3,5-7,9,11,14-16,30H2,1H3,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride has a molecular weight of 558.55 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]propanamide;dihydrochloride is sourced from PubChem (CID 155537306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).