3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C19H24N6O3 — CID 171342503

IUPAC3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H24N6O3/c1-12-3-5-24(19(27)23-6-8-28-9-7-23)11-15(12)25-16-13-2-4-20-17(13)21-10-14(16)22-18(25)26/h2,4,10,12,15H,3,5-9,11H2,1H3,(H,20,21)(H,22,26)/t12-,15+/m1/s1
InChIKeyZCNULYRSWVMPIQ-DOMZBBRYSA-N
MW384.44 g/mol
LogP1.54
Rot. Bonds1

About 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 171342503) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID171342503
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H24N6O3/c1-12-3-5-24(19(27)23-6-8-28-9-7-23)11-15(12)25-16-13-2-4-20-17(13)21-10-14(16)22-18(25)26/h2,4,10,12,15H,3,5-9,11H2,1H3,(H,20,21)(H,22,26)/t12-,15+/m1/s1
InChIKeyZCNULYRSWVMPIQ-DOMZBBRYSA-N
XLogP1.54
TPSA99.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 171342503) is 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is ZCNULYRSWVMPIQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-12-3-5-24(19(27)23-6-8-28-9-7-23)11-15(12)25-16-13-2-4-20-17(13)21-10-14(16)22-18(25)26/h2,4,10,12,15H,3,5-9,11H2,1H3,(H,20,21)(H,22,26)/t12-,15+/m1/s1.
What are the key properties of 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 384.44 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 171342503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).