12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide

C23H24N6O — CID 58266826

IUPAC12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide
SMILESNNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C23H24N6O/c24-28-23(30)20-11-18-19-10-17(12-26-22(19)27-21(18)13-25-20)16-6-4-15(5-7-16)14-29-8-2-1-3-9-29/h4-7,10-13H,1-3,8-9,14,24H2,(H,26,27)(H,28,30)
InChIKeySZCHTCMDYFBODB-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.37
Rot. Bonds4

About 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide

12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide (PubChem CID 58266826) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide.

Molecular Properties

Compound Name12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide
PubChem CID58266826
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide
SMILESNNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C23H24N6O/c24-28-23(30)20-11-18-19-10-17(12-26-22(19)27-21(18)13-25-20)16-6-4-15(5-7-16)14-29-8-2-1-3-9-29/h4-7,10-13H,1-3,8-9,14,24H2,(H,26,27)(H,28,30)
InChIKeySZCHTCMDYFBODB-UHFFFAOYSA-N
XLogP3.37
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]ethene-1,2-diamine
CID 143910491
12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58266542
2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
CID 44545548
4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 163916764
4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
CID 163892207
3-hydroxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266416
12-[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266637
12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942416
12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942293
12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942307
N-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10222445
1-benzyl-N-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
CID 71679960

Frequently Asked Questions

What is the IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide?
The IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide (CID 58266826) is 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide.
What is the SMILES notation for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide?
The canonical SMILES for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide is NNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.
What is the InChIKey of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide?
The InChIKey is SZCHTCMDYFBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c24-28-23(30)20-11-18-19-10-17(12-26-22(19)27-21(18)13-25-20)16-6-4-15(5-7-16)14-29-8-2-1-3-9-29/h4-7,10-13H,1-3,8-9,14,24H2,(H,26,27)(H,28,30).
What are the key properties of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide?
12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide has a molecular weight of 400.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide is sourced from PubChem (CID 58266826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).