N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide

C22H27N5O2 — CID 10524628

IUPACN-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide
SMILESCOC1=CC2C(=NN=C2C(=O)NC2CN(C)CCN(Cc3ccccc3)C2)C=C1
InChIInChI=1S/C22H27N5O2/c1-26-10-11-27(13-16-6-4-3-5-7-16)15-17(14-26)23-22(28)21-19-12-18(29-2)8-9-20(19)24-25-21/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,23,28)
InChIKeyCKBHKBKYXHOQBC-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.45
Rot. Bonds5

About N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide

N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide (PubChem CID 10524628) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide
PubChem CID10524628
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide
SMILESCOC1=CC2C(=NN=C2C(=O)NC2CN(C)CCN(Cc3ccccc3)C2)C=C1
InChIInChI=1S/C22H27N5O2/c1-26-10-11-27(13-16-6-4-3-5-7-16)15-17(14-26)23-22(28)21-19-12-18(29-2)8-9-20(19)24-25-21/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,23,28)
InChIKeyCKBHKBKYXHOQBC-UHFFFAOYSA-N
XLogP1.45
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indole-5-carboxamide
CID 10713693
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-2,3-dihydroindole-1-carboxamide
CID 10808784
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1-cyclopentylindazole-3-carboxamide
CID 10670346
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
CID 139640142
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
N-[(3R)-1-benzylpiperidin-3-yl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 96526370
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide
CID 10499946
N-[1-methyl-4-[[3-(2-oxopropyl)phenyl]methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640143
N-(1-benzylpyrrolidin-3-yl)-4-methoxyquinoline-3-carboxamide
CID 44533094
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide (CID 10524628) is N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide is COC1=CC2C(=NN=C2C(=O)NC2CN(C)CCN(Cc3ccccc3)C2)C=C1.
What is the InChIKey of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide?
The InChIKey is CKBHKBKYXHOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-26-10-11-27(13-16-6-4-3-5-7-16)15-17(14-26)23-22(28)21-19-12-18(29-2)8-9-20(19)24-25-21/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,23,28).
What are the key properties of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide?
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide is sourced from PubChem (CID 10524628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).