2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one

C18H25N5O — CID 118115777

IUPAC2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC[C@@H](N2CC(C)C3CNc4ncnc2c43)C1
InChIInChI=1S/C18H25N5O/c1-11(2)18(24)22-6-4-5-13(9-22)23-8-12(3)14-7-19-16-15(14)17(23)21-10-20-16/h10,12-14H,1,4-9H2,2-3H3,(H,19,20,21)/t12?,13-,14?/m1/s1
InChIKeySARVQYUTPONNIE-ROKHWSDSSA-N
MW327.43 g/mol
LogP2.01
Rot. Bonds2

About 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one

2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115777) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID118115777
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC[C@@H](N2CC(C)C3CNc4ncnc2c43)C1
InChIInChI=1S/C18H25N5O/c1-11(2)18(24)22-6-4-5-13(9-22)23-8-12(3)14-7-19-16-15(14)17(23)21-10-20-16/h10,12-14H,1,4-9H2,2-3H3,(H,19,20,21)/t12?,13-,14?/m1/s1
InChIKeySARVQYUTPONNIE-ROKHWSDSSA-N
XLogP2.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one (CID 118115777) is 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCC[C@@H](N2CC(C)C3CNc4ncnc2c43)C1.
What is the InChIKey of 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SARVQYUTPONNIE-ROKHWSDSSA-N. The full InChI is InChI=1S/C18H25N5O/c1-11(2)18(24)22-6-4-5-13(9-22)23-8-12(3)14-7-19-16-15(14)17(23)21-10-20-16/h10,12-14H,1,4-9H2,2-3H3,(H,19,20,21)/t12?,13-,14?/m1/s1.
What are the key properties of 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one?
2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3R)-3-(5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).