[9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate

C32H46N4O9 — CID 69187429

About [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate

[9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate (PubChem CID 69187429) has the molecular formula C32H46N4O9 and a molecular weight of 630.74 g/mol. Its IUPAC name is [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate.

Molecular Properties

• Compound Name: [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate
• PubChem CID: 69187429
• Molecular Formula: C32H46N4O9
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.33
• IUPAC Name: [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate
• SMILES: C=CCNC1=C2CC(C)CC(OC)C(OC(N)=O)C(C)C=C(C)C(OC(N)=O)C(OC)CCC=C(C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C32H46N4O9/c1-8-12-35-26-21-13-17(2)14-25(43-7)29(45-32(34)41)20(5)15-19(4)28(44-31(33)40)24(42-6)11-9-10-18(3)30(39)36-22(27(21)38)16-23(26)37/h8,10,15-17,20,24-25,28-29,35H,1,9,11-14H2,2-7H3,(H2,33,40)(H2,34,41)(H,36,39)
• InChIKey: LMNGMENTSBALNZ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 198.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate?

The IUPAC name of [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate (CID 69187429) is [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate.

What is the SMILES notation for [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate?

The canonical SMILES for [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate is C=CCNC1=C2CC(C)CC(OC)C(OC(N)=O)C(C)C=C(C)C(OC(N)=O)C(OC)CCC=C(C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate?

The InChIKey is LMNGMENTSBALNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O9/c1-8-12-35-26-21-13-17(2)14-25(43-7)29(45-32(34)41)20(5)15-19(4)28(44-31(33)40)24(42-6)11-9-10-18(3)30(39)36-22(27(21)38)16-23(26)37/h8,10,15-17,20,24-25,28-29,35H,1,9,11-14H2,2-7H3,(H2,33,40)(H2,34,41)(H,36,39).

What are the key properties of [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate?

[9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate has a molecular weight of 630.74 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate is sourced from PubChem (CID 69187429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).