(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride

C31H41Cl2N5O2 — CID 155532503

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride
SMILESCOc1ccc2nc3c(c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIInChI=1S/C31H39N5O2.2ClH/c1-38-22-14-15-29-25(19-22)30(24-11-5-7-13-28(24)36-29)33-16-8-2-3-9-17-34-31(37)26(32)18-21-20-35-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,35H,2-3,5,7-9,11,13,16-18,32H2,1H3,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1
InChIKeyMRFPTHUBOIMIHZ-ROPHLPQBSA-N
MW586.61 g/mol
LogP6.11
Rot. Bonds12

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride (PubChem CID 155532503) has the molecular formula C31H41Cl2N5O2 and a molecular weight of 586.61 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride
PubChem CID155532503
Molecular FormulaC31H41Cl2N5O2
Molecular Weight586.61 g/mol
Exact Mass585.26
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride
SMILESCOc1ccc2nc3c(c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIInChI=1S/C31H39N5O2.2ClH/c1-38-22-14-15-29-25(19-22)30(24-11-5-7-13-28(24)36-29)33-16-8-2-3-9-17-34-31(37)26(32)18-21-20-35-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,35H,2-3,5,7-9,11,13,16-18,32H2,1H3,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1
InChIKeyMRFPTHUBOIMIHZ-ROPHLPQBSA-N
XLogP6.11
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.11
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-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride (CID 155532503) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride is COc1ccc2nc3c(c(NCCCCCCNC(=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-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride?
The InChIKey is MRFPTHUBOIMIHZ-ROPHLPQBSA-N. The full InChI is InChI=1S/C31H39N5O2.2ClH/c1-38-22-14-15-29-25(19-22)30(24-11-5-7-13-28(24)36-29)33-16-8-2-3-9-17-34-31(37)26(32)18-21-20-35-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,35H,2-3,5,7-9,11,13,16-18,32H2,1H3,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride has a molecular weight of 586.61 g/mol, XLogP of 6.11, 12 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-[6-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]propanamide;dihydrochloride is sourced from PubChem (CID 155532503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).