3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione

C27H32N4O3 — CID 58146659

IUPAC3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione
SMILESO=C(Cc1nn(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c3c(ncc12)CC=C3)C(=O)N1CCCCC1
InChIInChI=1S/C27H32N4O3/c32-23(26(33)30-7-2-1-3-8-30)11-22-20-15-28-21-6-4-5-19(21)25(20)31(29-22)24-17-9-16-10-18(24)14-27(34,12-16)13-17/h4-5,15-18,24,34H,1-3,6-14H2/t16?,17-,18+,24?,27?
InChIKeyMPRZZSPPBYNTAW-WCTJUMCNSA-N
MW460.58 g/mol
LogP3.24
Rot. Bonds4

About 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione

3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione (PubChem CID 58146659) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione.

Molecular Properties

Compound Name3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione
PubChem CID58146659
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione
SMILESO=C(Cc1nn(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c3c(ncc12)CC=C3)C(=O)N1CCCCC1
InChIInChI=1S/C27H32N4O3/c32-23(26(33)30-7-2-1-3-8-30)11-22-20-15-28-21-6-4-5-19(21)25(20)31(29-22)24-17-9-16-10-18(24)14-27(34,12-16)13-17/h4-5,15-18,24,34H,1-3,6-14H2/t16?,17-,18+,24?,27?
InChIKeyMPRZZSPPBYNTAW-WCTJUMCNSA-N
XLogP3.24
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione 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 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione?
The IUPAC name of 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione (CID 58146659) is 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione.
What is the SMILES notation for 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione?
The canonical SMILES for 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione is O=C(Cc1nn(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c3c(ncc12)CC=C3)C(=O)N1CCCCC1.
What is the InChIKey of 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione?
The InChIKey is MPRZZSPPBYNTAW-WCTJUMCNSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-23(26(33)30-7-2-1-3-8-30)11-22-20-15-28-21-6-4-5-19(21)25(20)31(29-22)24-17-9-16-10-18(24)14-27(34,12-16)13-17/h4-5,15-18,24,34H,1-3,6-14H2/t16?,17-,18+,24?,27?.
What are the key properties of 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione?
3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione has a molecular weight of 460.58 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione is sourced from PubChem (CID 58146659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).