N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide

C32H46N2O4 — CID 87200343

About N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide

N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide (PubChem CID 87200343) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
• PubChem CID: 87200343
• Molecular Formula: C32H46N2O4
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.35
• IUPAC Name: N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
• SMILES: CON(C#N)C(=O)C12CCC(C)(C)CC1C1C(=O)CC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C32H46N2O4/c1-27(2)13-15-32(26(37)34(19-33)38-8)16-14-31(7)25(20(32)18-27)21(35)17-23-29(5)11-10-24(36)28(3,4)22(29)9-12-30(23,31)6/h10-11,20,22-23,25H,9,12-18H2,1-8H3
• InChIKey: NPGRVSQUYNZXKP-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide?

The IUPAC name of N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide (CID 87200343) is N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide.

What is the SMILES notation for N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide?

The canonical SMILES for N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide is CON(C#N)C(=O)C12CCC(C)(C)CC1C1C(=O)CC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2.

What is the InChIKey of N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide?

The InChIKey is NPGRVSQUYNZXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-27(2)13-15-32(26(37)34(19-33)38-8)16-14-31(7)25(20(32)18-27)21(35)17-23-29(5)11-10-24(36)28(3,4)22(29)9-12-30(23,31)6/h10-11,20,22-23,25H,9,12-18H2,1-8H3.

What are the key properties of N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide?

N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide has a molecular weight of 522.73 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide is sourced from PubChem (CID 87200343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).