(9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

C40H52N4O5S — CID 86578883

About (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

(9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (PubChem CID 86578883) has the molecular formula C40H52N4O5S and a molecular weight of 700.95 g/mol. Its IUPAC name is (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

Molecular Properties

• Compound Name: (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
• PubChem CID: 86578883
• Molecular Formula: C40H52N4O5S
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.37
• IUPAC Name: (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
• SMILES: COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(C)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C40H52N4O5S/c1-25(2)50(47,48)41-38(45)29-12-14-34-35(18-29)44-24-40(39(46)43-22-26-10-11-27(23-43)21-42(3)20-26)19-31(40)16-30-17-32(49-4)13-15-33(30)37(44)36(34)28-8-6-5-7-9-28/h12-15,17-18,25-28,31H,5-11,16,19-24H2,1-4H3,(H,41,45)/t26-,27+,31-,40+/m1/s1
• InChIKey: PJIIPBLUJSNNEJ-JRMNMNBVSA-N
• XLogP: 6.20
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The IUPAC name of (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (CID 86578883) is (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

What is the SMILES notation for (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The canonical SMILES for (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(C)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The InChIKey is PJIIPBLUJSNNEJ-JRMNMNBVSA-N. The full InChI is InChI=1S/C40H52N4O5S/c1-25(2)50(47,48)41-38(45)29-12-14-34-35(18-29)44-24-40(39(46)43-22-26-10-11-27(23-43)21-42(3)20-26)19-31(40)16-30-17-32(49-4)13-15-33(30)37(44)36(34)28-8-6-5-7-9-28/h12-15,17-18,25-28,31H,5-11,16,19-24H2,1-4H3,(H,41,45)/t26-,27+,31-,40+/m1/s1.

What are the key properties of (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

(9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide has a molecular weight of 700.95 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is sourced from PubChem (CID 86578883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).