2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

C31H43ClN6O2 — CID 140561293

IUPAC2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc2nn3c(c2cc1C)CCCCC3.Cl
InChIInChI=1S/C31H42N6O2.ClH/c1-4-32-13-14-33-30(38)20-36(21-31(39)35(3)25-17-23-10-7-8-11-24(23)18-25)29-19-27-26(16-22(29)2)28-12-6-5-9-15-37(28)34-27;/h7-8,10-11,16,19,25,32H,4-6,9,12-15,17-18,20-21H2,1-3H3,(H,33,38);1H
InChIKeyOIHXTZIQEGRWLY-UHFFFAOYSA-N
MW567.18 g/mol
LogP3.65
Rot. Bonds10

About 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561293) has the molecular formula C31H43ClN6O2 and a molecular weight of 567.18 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
PubChem CID140561293
Molecular FormulaC31H43ClN6O2
Molecular Weight567.18 g/mol
Exact Mass566.31
IUPAC Name2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc2nn3c(c2cc1C)CCCCC3.Cl
InChIInChI=1S/C31H42N6O2.ClH/c1-4-32-13-14-33-30(38)20-36(21-31(39)35(3)25-17-23-10-7-8-11-24(23)18-25)29-19-27-26(16-22(29)2)28-12-6-5-9-15-37(28)34-27;/h7-8,10-11,16,19,25,32H,4-6,9,12-15,17-18,20-21H2,1-3H3,(H,33,38);1H
InChIKeyOIHXTZIQEGRWLY-UHFFFAOYSA-N
XLogP3.65
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (CID 140561293) is 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc2nn3c(c2cc1C)CCCCC3.Cl.
What is the InChIKey of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The InChIKey is OIHXTZIQEGRWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2.ClH/c1-4-32-13-14-33-30(38)20-36(21-31(39)35(3)25-17-23-10-7-8-11-24(23)18-25)29-19-27-26(16-22(29)2)28-12-6-5-9-15-37(28)34-27;/h7-8,10-11,16,19,25,32H,4-6,9,12-15,17-18,20-21H2,1-3H3,(H,33,38);1H.
What are the key properties of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride has a molecular weight of 567.18 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).