N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride

C22H29Cl2N5O — CID 67767657

IUPACN-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride
SMILESCc1cccc(CN2CC(C)NCC(NC(=O)c3n[nH]c4ccccc34)C2)c1.Cl.Cl
InChIInChI=1S/C22H27N5O.2ClH/c1-15-6-5-7-17(10-15)13-27-12-16(2)23-11-18(14-27)24-22(28)21-19-8-3-4-9-20(19)25-26-21;;/h3-10,16,18,23H,11-14H2,1-2H3,(H,24,28)(H,25,26);2*1H
InChIKeyBVMNYPKCIXZTGP-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.31
Rot. Bonds4

About N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride

N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride (PubChem CID 67767657) has the molecular formula C22H29Cl2N5O and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride
PubChem CID67767657
Molecular FormulaC22H29Cl2N5O
Molecular Weight450.41 g/mol
Exact Mass449.17
IUPAC NameN-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride
SMILESCc1cccc(CN2CC(C)NCC(NC(=O)c3n[nH]c4ccccc34)C2)c1.Cl.Cl
InChIInChI=1S/C22H27N5O.2ClH/c1-15-6-5-7-17(10-15)13-27-12-16(2)23-11-18(14-27)24-22(28)21-19-8-3-4-9-20(19)25-26-21;;/h3-10,16,18,23H,11-14H2,1-2H3,(H,24,28)(H,25,26);2*1H
InChIKeyBVMNYPKCIXZTGP-UHFFFAOYSA-N
XLogP3.31
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 67767658
N-[1-methyl-4-[[3-(2-oxopropyl)phenyl]methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640143
N-(1-benzylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10568741
5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640144
N-(1-acetylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10108057
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
ethyl 4-(1H-indazole-3-carbonylamino)piperidine-1-carboxylate
CID 42477818
N-[3-[(2-methylpiperidin-4-yl)amino]-3-oxopropyl]-1H-indazole-3-carboxamide;hydrochloride
CID 120599389
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide
CID 10499946
N-[2-(4-methylcyclohexyl)ethyl]-1H-indazole-3-carboxamide
CID 64982746
N-(1-propan-2-ylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 51110170
N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]-1H-indazole-3-carboxamide;hydrochloride
CID 119452366

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride?
The IUPAC name of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride (CID 67767657) is N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride is Cc1cccc(CN2CC(C)NCC(NC(=O)c3n[nH]c4ccccc34)C2)c1.Cl.Cl.
What is the InChIKey of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride?
The InChIKey is BVMNYPKCIXZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.2ClH/c1-15-6-5-7-17(10-15)13-27-12-16(2)23-11-18(14-27)24-22(28)21-19-8-3-4-9-20(19)25-26-21;;/h3-10,16,18,23H,11-14H2,1-2H3,(H,24,28)(H,25,26);2*1H.
What are the key properties of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride?
N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride has a molecular weight of 450.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 67767657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).