(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol

C19H21N3O — CID 66726973

IUPAC(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
SMILESOC12CC3C[C@H](C1)C(n1ccc4cnc5[nH]ccc5c41)[C@@H](C3)C2
InChIInChI=1S/C19H21N3O/c23-19-7-11-5-13(8-19)16(14(6-11)9-19)22-4-2-12-10-21-18-15(17(12)22)1-3-20-18/h1-4,10-11,13-14,16,23H,5-9H2,(H,20,21)/t11?,13-,14+,16?,19?
InChIKeySMBYLFBNUVTTTD-MOQPJMLJSA-N
MW307.40 g/mol
LogP3.63
Rot. Bonds1

About (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol

(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol (PubChem CID 66726973) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol.

Molecular Properties

Compound Name(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
PubChem CID66726973
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
SMILESOC12CC3C[C@H](C1)C(n1ccc4cnc5[nH]ccc5c41)[C@@H](C3)C2
InChIInChI=1S/C19H21N3O/c23-19-7-11-5-13(8-19)16(14(6-11)9-19)22-4-2-12-10-21-18-15(17(12)22)1-3-20-18/h1-4,10-11,13-14,16,23H,5-9H2,(H,20,21)/t11?,13-,14+,16?,19?
InChIKeySMBYLFBNUVTTTD-MOQPJMLJSA-N
XLogP3.63
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol 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

4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66727116
4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 155724228
4-(11-ethyl-10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159005534
4-[[5-(nitrosomethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]adamantan-1-ol
CID 90743712
4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159264472
4-[(5-hydroxy-2-adamantyl)amino]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792279
3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 66959414
[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 87206460
4-(3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)adamantan-1-ol
CID 159119262
N-[(4-cyanophenyl)methyl]-4-[(5-hydroxy-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792178
3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395338

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol?
The IUPAC name of (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol (CID 66726973) is (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol.
What is the SMILES notation for (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol?
The canonical SMILES for (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol is OC12CC3C[C@H](C1)C(n1ccc4cnc5[nH]ccc5c41)[C@@H](C3)C2.
What is the InChIKey of (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol?
The InChIKey is SMBYLFBNUVTTTD-MOQPJMLJSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19-7-11-5-13(8-19)16(14(6-11)9-19)22-4-2-12-10-21-18-15(17(12)22)1-3-20-18/h1-4,10-11,13-14,16,23H,5-9H2,(H,20,21)/t11?,13-,14+,16?,19?.
What are the key properties of (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol?
(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol has a molecular weight of 307.40 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol is sourced from PubChem (CID 66726973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).