N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide

C33H46N2O3 — CID 143880722

About N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide

N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide (PubChem CID 143880722) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 g/mol. Its IUPAC name is N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide
• PubChem CID: 143880722
• Molecular Formula: C33H46N2O3
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.35
• IUPAC Name: N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide
• SMILES: CC1(C)CCC2(NC(=O)C3CC3)CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C2C1
• InChI: InChI=1S/C33H46N2O3/c1-29(2)13-14-33(35-28(38)19-7-8-19)12-9-21-26(22(33)17-29)23(36)15-25-31(21,5)11-10-24-30(3,4)27(37)20(18-34)16-32(24,25)6/h16,19,21-22,24-26H,7-15,17H2,1-6H3,(H,35,38)
• InChIKey: YGNGFXDSVJIGHK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide?

The IUPAC name of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide (CID 143880722) is N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide.

What is the SMILES notation for N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide?

The canonical SMILES for N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide is CC1(C)CCC2(NC(=O)C3CC3)CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C2C1.

What is the InChIKey of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide?

The InChIKey is YGNGFXDSVJIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3/c1-29(2)13-14-33(35-28(38)19-7-8-19)12-9-21-26(22(33)17-29)23(36)15-25-31(21,5)11-10-24-30(3,4)27(37)20(18-34)16-32(24,25)6/h16,19,21-22,24-26H,7-15,17H2,1-6H3,(H,35,38).

What are the key properties of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide?

N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide has a molecular weight of 518.74 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide is sourced from PubChem (CID 143880722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).