4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide

C25H33N5O2 — CID 130273220

About 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide

4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide (PubChem CID 130273220) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide
• PubChem CID: 130273220
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide
• SMILES: C#CCNC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(C)C
• InChI: InChI=1S/C25H33N5O2/c1-6-9-27-24(31)30-11-10-29(14-21(30)16(2)3)23-19(13-26)18-12-25(4,5)32-15-20(18)22(28-23)17-7-8-17/h1,16-17,21H,7-12,14-15H2,2-5H3,(H,27,31)
• InChIKey: NQXZXAHFCWGEJV-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide?

The IUPAC name of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide (CID 130273220) is 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide.

What is the SMILES notation for 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide?

The canonical SMILES for 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide is C#CCNC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(C)C.

What is the InChIKey of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide?

The InChIKey is NQXZXAHFCWGEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-6-9-27-24(31)30-11-10-29(14-21(30)16(2)3)23-19(13-26)18-12-25(4,5)32-15-20(18)22(28-23)17-7-8-17/h1,16-17,21H,7-12,14-15H2,2-5H3,(H,27,31).

What are the key properties of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide?

4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-yl-N-prop-2-ynylpiperazine-1-carboxamide is sourced from PubChem (CID 130273220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).