2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C19H25N3O2 — CID 58200893

IUPAC2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCC(C)C1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C19H25N3O2/c1-13(2)14-7-9-20(10-8-14)11-16-12-21-17(23)5-3-15-4-6-18(24)22(16)19(15)21/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyGXEVPDRLQFGPDT-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.09
Rot. Bonds3

About 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 58200893) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID58200893
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCC(C)C1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C19H25N3O2/c1-13(2)14-7-9-20(10-8-14)11-16-12-21-17(23)5-3-15-4-6-18(24)22(16)19(15)21/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyGXEVPDRLQFGPDT-UHFFFAOYSA-N
XLogP2.09
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 58200893) is 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is CC(C)C1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is GXEVPDRLQFGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13(2)14-7-9-20(10-8-14)11-16-12-21-17(23)5-3-15-4-6-18(24)22(16)19(15)21/h3-6,13-14,16H,7-12H2,1-2H3.
What are the key properties of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 327.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 58200893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).