cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine

C21H23N5O — CID 67361336

IUPACcis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine
SMILESCOc1ccc(-c2nc([C@@H]3CCC[C@H](N)C3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C21H23N5O/c1-27-16-7-5-13(6-8-16)19-18-12-24-20-17(9-10-23-20)26(18)21(25-19)14-3-2-4-15(22)11-14/h5-10,12,14-15,23H,2-4,11,22H2,1H3/t14-,15+/m1/s1
InChIKeyWZKASQCIRPGOAB-CABCVRRESA-N
MW361.45 g/mol
LogP3.87
Rot. Bonds3

About cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine

cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine (PubChem CID 67361336) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine
PubChem CID67361336
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Namecis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine
SMILESCOc1ccc(-c2nc([C@@H]3CCC[C@H](N)C3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C21H23N5O/c1-27-16-7-5-13(6-8-16)19-18-12-24-20-17(9-10-23-20)26(18)21(25-19)14-3-2-4-15(22)11-14/h5-10,12,14-15,23H,2-4,11,22H2,1H3/t14-,15+/m1/s1
InChIKeyWZKASQCIRPGOAB-CABCVRRESA-N
XLogP3.87
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine (CID 67361336) is cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine is COc1ccc(-c2nc([C@@H]3CCC[C@H](N)C3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine?
The InChIKey is WZKASQCIRPGOAB-CABCVRRESA-N. The full InChI is InChI=1S/C21H23N5O/c1-27-16-7-5-13(6-8-16)19-18-12-24-20-17(9-10-23-20)26(18)21(25-19)14-3-2-4-15(22)11-14/h5-10,12,14-15,23H,2-4,11,22H2,1H3/t14-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine?
cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine has a molecular weight of 361.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine is sourced from PubChem (CID 67361336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).