N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C27H35N5O4 — CID 57432210

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432210) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
• PubChem CID: 57432210
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
• SMILES: Cc1cc(C)n2ncc(CN3CCOC(C(=O)N(Cc4ccc5c(c4)OCCO5)CC(C)C)C3)c2n1
• InChI: InChI=1S/C27H35N5O4/c1-18(2)14-31(15-21-5-6-23-24(12-21)36-10-9-35-23)27(33)25-17-30(7-8-34-25)16-22-13-28-32-20(4)11-19(3)29-26(22)32/h5-6,11-13,18,25H,7-10,14-17H2,1-4H3
• InChIKey: VQLXOAIQNZXAJS-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 81.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432210) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is Cc1cc(C)n2ncc(CN3CCOC(C(=O)N(Cc4ccc5c(c4)OCCO5)CC(C)C)C3)c2n1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?

The InChIKey is VQLXOAIQNZXAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)14-31(15-21-5-6-23-24(12-21)36-10-9-35-23)27(33)25-17-30(7-8-34-25)16-22-13-28-32-20(4)11-19(3)29-26(22)32/h5-6,11-13,18,25H,7-10,14-17H2,1-4H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).