[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H39N5O — CID 45164358

IUPAC[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCn1nc(C(=O)N2CCCN(C)CC2)c2c1CCC(NC1CCCCCC1)C2
InChIInChI=1S/C23H39N5O/c1-3-28-21-12-11-19(24-18-9-6-4-5-7-10-18)17-20(21)22(25-28)23(29)27-14-8-13-26(2)15-16-27/h18-19,24H,3-17H2,1-2H3
InChIKeyHFJVSWKQNWTCLV-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.85
Rot. Bonds4

About [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 45164358) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID45164358
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCn1nc(C(=O)N2CCCN(C)CC2)c2c1CCC(NC1CCCCCC1)C2
InChIInChI=1S/C23H39N5O/c1-3-28-21-12-11-19(24-18-9-6-4-5-7-10-18)17-20(21)22(25-28)23(29)27-14-8-13-26(2)15-16-27/h18-19,24H,3-17H2,1-2H3
InChIKeyHFJVSWKQNWTCLV-UHFFFAOYSA-N
XLogP2.85
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
[(5R)-1-ethyl-5-[(1-phenylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 26139421
[5-(cyclopropylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45162178
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45162837
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
(4-methylpiperazin-1-yl)-[5-(2-methylpropylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45164495
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868

Frequently Asked Questions

What is the IUPAC name of [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 45164358) is [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCn1nc(C(=O)N2CCCN(C)CC2)c2c1CCC(NC1CCCCCC1)C2.
What is the InChIKey of [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HFJVSWKQNWTCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-3-28-21-12-11-19(24-18-9-6-4-5-7-10-18)17-20(21)22(25-28)23(29)27-14-8-13-26(2)15-16-27/h18-19,24H,3-17H2,1-2H3.
What are the key properties of [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 401.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 45164358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).