(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride

C20H24ClN3O2 — CID 11360816

IUPAC(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride
SMILESCc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O.Cl.O
InChIInChI=1S/C20H21N3O.ClH.H2O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16;;/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3;1H;1H2/t15-;;/m1../s1
InChIKeyJXQUEAGLZNCBHC-QCUBGVIVSA-N
MW373.88 g/mol
LogP3.13
Rot. Bonds2

About (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride

(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride (PubChem CID 11360816) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride.

Molecular Properties

Compound Name(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride
PubChem CID11360816
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride
SMILESCc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O.Cl.O
InChIInChI=1S/C20H21N3O.ClH.H2O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16;;/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3;1H;1H2/t15-;;/m1../s1
InChIKeyJXQUEAGLZNCBHC-QCUBGVIVSA-N
XLogP3.13
TPSA71.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride?
The IUPAC name of (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride (CID 11360816) is (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride.
What is the SMILES notation for (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride?
The canonical SMILES for (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride is Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O.Cl.O.
What is the InChIKey of (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride?
The InChIKey is JXQUEAGLZNCBHC-QCUBGVIVSA-N. The full InChI is InChI=1S/C20H21N3O.ClH.H2O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16;;/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3;1H;1H2/t15-;;/m1../s1.
What are the key properties of (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride?
(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride is sourced from PubChem (CID 11360816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).