(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C21H23ClN2O2 — CID 126494030

IUPAC(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)C2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccncc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-20(2)18-11-14-15(5-4-6-17(14)25)21(20,3)8-10-24(18)19(26)13-7-9-23-12-16(13)22/h4-7,9,12,18,25H,8,10-11H2,1-3H3/t18?,21-/m0/s1
InChIKeyCKVONBLCUSCHLF-ZYZRXSCRSA-N
MW370.88 g/mol
LogP4.20
Rot. Bonds1

About (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 126494030) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID126494030
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)C2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccncc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-20(2)18-11-14-15(5-4-6-17(14)25)21(20,3)8-10-24(18)19(26)13-7-9-23-12-16(13)22/h4-7,9,12,18,25H,8,10-11H2,1-3H3/t18?,21-/m0/s1
InChIKeyCKVONBLCUSCHLF-ZYZRXSCRSA-N
XLogP4.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 126494030) is (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)C2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccncc1Cl.
What is the InChIKey of (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is CKVONBLCUSCHLF-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-20(2)18-11-14-15(5-4-6-17(14)25)21(20,3)8-10-24(18)19(26)13-7-9-23-12-16(13)22/h4-7,9,12,18,25H,8,10-11H2,1-3H3/t18?,21-/m0/s1.
What are the key properties of (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 370.88 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 126494030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).