N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine

C20H22N6 — CID 58394895

IUPACN-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine
SMILESc1cncc(CNC2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)c1
InChIInChI=1S/C20H22N6/c1-2-14(10-21-8-1)11-23-15-3-5-16(6-4-15)26-13-25-18-12-24-20-17(19(18)26)7-9-22-20/h1-2,7-10,12-13,15-16,23H,3-6,11H2,(H,22,24)
InChIKeyPNSFXOKPBHJISE-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.58
Rot. Bonds4

About N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine

N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine (PubChem CID 58394895) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine
PubChem CID58394895
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC NameN-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine
SMILESc1cncc(CNC2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)c1
InChIInChI=1S/C20H22N6/c1-2-14(10-21-8-1)11-23-15-3-5-16(6-4-15)26-13-25-18-12-24-20-17(19(18)26)7-9-22-20/h1-2,7-10,12-13,15-16,23H,3-6,11H2,(H,22,24)
InChIKeyPNSFXOKPBHJISE-UHFFFAOYSA-N
XLogP3.58
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine 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-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395408
3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394751
N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]pyridine-4-carboxamide
CID 58394882
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
N-(2-methoxyethyl)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentan-1-amine
CID 67353139
(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 140566229
1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one
CID 67345177
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 91665635

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine (CID 58394895) is N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine is c1cncc(CNC2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine?
The InChIKey is PNSFXOKPBHJISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-14(10-21-8-1)11-23-15-3-5-16(6-4-15)26-13-25-18-12-24-20-17(19(18)26)7-9-22-20/h1-2,7-10,12-13,15-16,23H,3-6,11H2,(H,22,24).
What are the key properties of N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine?
N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine has a molecular weight of 346.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine is sourced from PubChem (CID 58394895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).