(2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride

C30H39Cl2N5O2 — CID 155535996

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride
SMILESCOc1ccc2nc3c(c(NCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIInChI=1S/C30H37N5O2.2ClH/c1-37-21-13-14-28-24(18-21)29(23-10-4-6-12-27(23)35-28)32-15-7-2-8-16-33-30(36)25(31)17-20-19-34-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,34H,2,4,6-8,10,12,15-17,31H2,1H3,(H,32,35)(H,33,36);2*1H/t25-;;/m0../s1
InChIKeyFFQHZQYBYZCMCK-WLOLSGMKSA-N
MW572.58 g/mol
LogP5.72
Rot. Bonds11

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride (PubChem CID 155535996) has the molecular formula C30H39Cl2N5O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride
PubChem CID155535996
Molecular FormulaC30H39Cl2N5O2
Molecular Weight572.58 g/mol
Exact Mass571.25
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride
SMILESCOc1ccc2nc3c(c(NCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIInChI=1S/C30H37N5O2.2ClH/c1-37-21-13-14-28-24(18-21)29(23-10-4-6-12-27(23)35-28)32-15-7-2-8-16-33-30(36)25(31)17-20-19-34-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,34H,2,4,6-8,10,12,15-17,31H2,1H3,(H,32,35)(H,33,36);2*1H/t25-;;/m0../s1
InChIKeyFFQHZQYBYZCMCK-WLOLSGMKSA-N
XLogP5.72
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 55.72
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-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride (CID 155535996) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride is COc1ccc2nc3c(c(NCCCCCNC(=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-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride?
The InChIKey is FFQHZQYBYZCMCK-WLOLSGMKSA-N. The full InChI is InChI=1S/C30H37N5O2.2ClH/c1-37-21-13-14-28-24(18-21)29(23-10-4-6-12-27(23)35-28)32-15-7-2-8-16-33-30(36)25(31)17-20-19-34-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,34H,2,4,6-8,10,12,15-17,31H2,1H3,(H,32,35)(H,33,36);2*1H/t25-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride has a molecular weight of 572.58 g/mol, XLogP of 5.72, 11 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-[5-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]propanamide;dihydrochloride is sourced from PubChem (CID 155535996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).