(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C23H32Cl2N4O2 — CID 172896597

IUPAC(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCc1ccc(C2(O)CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)nc1.Cl.Cl
InChIInChI=1S/C23H30N4O2.2ClH/c1-16-2-5-21(25-11-16)23(29)6-8-26(9-7-23)15-18-3-4-20-19-10-17(12-24-13-19)14-27(20)22(18)28;;/h2-5,11,17,19,24,29H,6-10,12-15H2,1H3;2*1H/t17-,19+;;/m0../s1
InChIKeyKTQIEWWCRRGBFH-UKWJXJBFSA-N
MW467.44 g/mol
LogP2.59
Rot. Bonds3

About (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172896597) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID172896597
Molecular FormulaC23H32Cl2N4O2
Molecular Weight467.44 g/mol
Exact Mass466.19
IUPAC Name(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCc1ccc(C2(O)CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)nc1.Cl.Cl
InChIInChI=1S/C23H30N4O2.2ClH/c1-16-2-5-21(25-11-16)23(29)6-8-26(9-7-23)15-18-3-4-20-19-10-17(12-24-13-19)14-27(20)22(18)28;;/h2-5,11,17,19,24,29H,6-10,12-15H2,1H3;2*1H/t17-,19+;;/m0../s1
InChIKeyKTQIEWWCRRGBFH-UKWJXJBFSA-N
XLogP2.59
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride 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

(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661157
(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897202
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896265
N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride
CID 172911829
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
4-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56752658
1-[(2-amino-3-pyridinyl)methyl]-4-(5-methyl-2-pyridinyl)piperidin-4-ol
CID 56742663
(5R)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 95223633
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660130
2-[2-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 56746995
(1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131841717
(1R,9S)-5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673699

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172896597) is (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.
What is the SMILES notation for (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cc1ccc(C2(O)CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)nc1.Cl.Cl.
What is the InChIKey of (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is KTQIEWWCRRGBFH-UKWJXJBFSA-N. The full InChI is InChI=1S/C23H30N4O2.2ClH/c1-16-2-5-21(25-11-16)23(29)6-8-26(9-7-23)15-18-3-4-20-19-10-17(12-24-13-19)14-27(20)22(18)28;;/h2-5,11,17,19,24,29H,6-10,12-15H2,1H3;2*1H/t17-,19+;;/m0../s1.
What are the key properties of (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 467.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172896597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).