diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate

C47H74N6O11 — CID 142837322

About diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate

diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate (PubChem CID 142837322) has the molecular formula C47H74N6O11 and a molecular weight of 899.14 g/mol. Its IUPAC name is diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate
• PubChem CID: 142837322
• Molecular Formula: C47H74N6O11
• Molecular Weight: 899.14 g/mol
• Exact Mass: 898.54
• IUPAC Name: diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate
• SMILES: CC.CCN(CC)C(=O)O.C[C@@H]1CCC[C@H](OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)COC1=O.C[C@@H]1C[C@H](N(C)C)CC(O)O1
• InChI: InChI=1S/C32H40N4O7.C8H17NO2.C5H11NO2.C2H6/c1-20-8-5-10-25(18-21(2)27(37)22(3)28-32(4,19-41-29(20)38)43-31(40)35-28)42-30(39)33-16-6-9-23-12-14-24(15-13-23)26-11-7-17-34-36-26;1-6-4-7(9(2)3)5-8(10)11-6;1-3-6(4-2)5(7)8;1-2/h6-7,9,11-15,17,20-22,25,28H,5,8,10,16,18-19H2,1-4H3,(H,33,39)(H,35,40);6-8,10H,4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8);1-2H3/b9-6+;;;/t20-,21-,22+,25+,28-,32-;6-,7+,8?;;/m11../s1
• InChIKey: BXCCOJGMTYIFBK-YNASKBJISA-N
• XLogP: 7.18
• TPSA: 219.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.14
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate?

The IUPAC name of diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate (CID 142837322) is diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate.

What is the SMILES notation for diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate?

The canonical SMILES for diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate is CC.CCN(CC)C(=O)O.C[C@@H]1CCC[C@H](OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)COC1=O.C[C@@H]1C[C@H](N(C)C)CC(O)O1.

What is the InChIKey of diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate?

The InChIKey is BXCCOJGMTYIFBK-YNASKBJISA-N. The full InChI is InChI=1S/C32H40N4O7.C8H17NO2.C5H11NO2.C2H6/c1-20-8-5-10-25(18-21(2)27(37)22(3)28-32(4,19-41-29(20)38)43-31(40)35-28)42-30(39)33-16-6-9-23-12-14-24(15-13-23)26-11-7-17-34-36-26;1-6-4-7(9(2)3)5-8(10)11-6;1-3-6(4-2)5(7)8;1-2/h6-7,9,11-15,17,20-22,25,28H,5,8,10,16,18-19H2,1-4H3,(H,33,39)(H,35,40);6-8,10H,4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8);1-2H3/b9-6+;;;/t20-,21-,22+,25+,28-,32-;6-,7+,8?;;/m11../s1.

What are the key properties of diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate?

diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate has a molecular weight of 899.14 g/mol, XLogP of 7.18, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethylcarbamic acid;(4S,6R)-4-(dimethylamino)-6-methyloxan-2-ol;ethane;[(1S,5R,9S,11R,13R,14R)-1,5,11,13-tetramethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyridazin-3-ylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 142837322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).