2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol

C23H28N6O — CID 176670661

IUPAC2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol
SMILESCc1nc2nc(NC3CCN(Cc4ccccc4O)CC3)nc(N)c2c2c1CCC2
InChIInChI=1S/C23H28N6O/c1-14-17-6-4-7-18(17)20-21(24)27-23(28-22(20)25-14)26-16-9-11-29(12-10-16)13-15-5-2-3-8-19(15)30/h2-3,5,8,16,30H,4,6-7,9-13H2,1H3,(H3,24,25,26,27,28)
InChIKeyHOVNNHRHSCSGGF-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.19
Rot. Bonds4

About 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol

2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol (PubChem CID 176670661) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol
PubChem CID176670661
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol
SMILESCc1nc2nc(NC3CCN(Cc4ccccc4O)CC3)nc(N)c2c2c1CCC2
InChIInChI=1S/C23H28N6O/c1-14-17-6-4-7-18(17)20-21(24)27-23(28-22(20)25-14)26-16-9-11-29(12-10-16)13-15-5-2-3-8-19(15)30/h2-3,5,8,16,30H,4,6-7,9-13H2,1H3,(H3,24,25,26,27,28)
InChIKeyHOVNNHRHSCSGGF-UHFFFAOYSA-N
XLogP3.19
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one
CID 176670935
[4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]phenyl]methanol
CID 176671009
5,7-dimethyl-2-N-[1-[(3-methylsulfinylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670811
4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 176670877
2-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671273
2-N-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670711
2-N-[1-[[4-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671359
5,7-dimethyl-2-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670757
5,7-dimethyl-2-N-[1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671106
2-[[4-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenol
CID 143206607
2-N,4-N-bis(1-benzylpiperidin-4-yl)-6-methylpyrimidine-2,4-diamine
CID 117084915
N-cycloheptyl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 30137317

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol (CID 176670661) is 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol is Cc1nc2nc(NC3CCN(Cc4ccccc4O)CC3)nc(N)c2c2c1CCC2.
What is the InChIKey of 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol?
The InChIKey is HOVNNHRHSCSGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-14-17-6-4-7-18(17)20-21(24)27-23(28-22(20)25-14)26-16-9-11-29(12-10-16)13-15-5-2-3-8-19(15)30/h2-3,5,8,16,30H,4,6-7,9-13H2,1H3,(H3,24,25,26,27,28).
What are the key properties of 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol?
2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol has a molecular weight of 404.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 176670661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).