3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen

C17H20N6O — CID 143911881

IUPAC3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.[H][H]
InChIInChI=1S/C17H18N6O.H2/c1-11-4-7-22(16(24)2-5-18)10-12(11)14-8-20-15-9-21-17-13(23(14)15)3-6-19-17;/h3,6,8-9,11-12,19H,2,4,7,10H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyZPAMWDAVRBVUQJ-LYCTWNKOSA-N
MW324.39 g/mol
LogP2.32
Rot. Bonds2

About 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen

3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen (PubChem CID 143911881) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen.

Molecular Properties

Compound Name3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
PubChem CID143911881
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.[H][H]
InChIInChI=1S/C17H18N6O.H2/c1-11-4-7-22(16(24)2-5-18)10-12(11)14-8-20-15-9-21-17-13(23(14)15)3-6-19-17;/h3,6,8-9,11-12,19H,2,4,7,10H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyZPAMWDAVRBVUQJ-LYCTWNKOSA-N
XLogP2.32
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen?
The IUPAC name of 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen (CID 143911881) is 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen.
What is the SMILES notation for 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen?
The canonical SMILES for 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.[H][H].
What is the InChIKey of 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen?
The InChIKey is ZPAMWDAVRBVUQJ-LYCTWNKOSA-N. The full InChI is InChI=1S/C17H18N6O.H2/c1-11-4-7-22(16(24)2-5-18)10-12(11)14-8-20-15-9-21-17-13(23(14)15)3-6-19-17;/h3,6,8-9,11-12,19H,2,4,7,10H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen?
3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen has a molecular weight of 324.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen is sourced from PubChem (CID 143911881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).