2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C24H29N5O — CID 123311366

IUPAC2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(C3CCCCC3CN)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C24H29N5O/c1-24(2,30)17-9-7-15(8-10-17)21-20-14-27-22-19(11-12-26-22)29(20)23(28-21)18-6-4-3-5-16(18)13-25/h7-12,14,16,18,26,30H,3-6,13,25H2,1-2H3
InChIKeyPIAZUXVJHSWHCQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.34
Rot. Bonds4

About 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 123311366) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID123311366
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(C3CCCCC3CN)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C24H29N5O/c1-24(2,30)17-9-7-15(8-10-17)21-20-14-27-22-19(11-12-26-22)29(20)23(28-21)18-6-4-3-5-16(18)13-25/h7-12,14,16,18,26,30H,3-6,13,25H2,1-2H3
InChIKeyPIAZUXVJHSWHCQ-UHFFFAOYSA-N
XLogP4.34
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 123311366) is 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc(C3CCCCC3CN)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is PIAZUXVJHSWHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-24(2,30)17-9-7-15(8-10-17)21-20-14-27-22-19(11-12-26-22)29(20)23(28-21)18-6-4-3-5-16(18)13-25/h7-12,14,16,18,26,30H,3-6,13,25H2,1-2H3.
What are the key properties of 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 403.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123311366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).