4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide

C25H36N4O2 — CID 78013514

About 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide

4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide (PubChem CID 78013514) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide
• PubChem CID: 78013514
• Molecular Formula: C25H36N4O2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.28
• IUPAC Name: 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(C)C
• InChI: InChI=1S/C25H36N4O2/c1-6-27-24(30)29-10-9-28(14-23(29)16(2)3)22-11-18(17-7-8-17)21-15-31-25(4,5)12-19(21)20(22)13-26/h11,16-17,23H,6-10,12,14-15H2,1-5H3,(H,27,30)
• InChIKey: LWQCJUAARUYBJD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide?

The IUPAC name of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide (CID 78013514) is 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide.

What is the SMILES notation for 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide?

The canonical SMILES for 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(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-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide?

The InChIKey is LWQCJUAARUYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-6-27-24(30)29-10-9-28(14-23(29)16(2)3)22-11-18(17-7-8-17)21-15-31-25(4,5)12-19(21)20(22)13-26/h11,16-17,23H,6-10,12,14-15H2,1-5H3,(H,27,30).

What are the key properties of 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide?

4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 78013514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).