(2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

C100H117N5O17 — CID 163932626

About (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

(2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (PubChem CID 163932626) has the molecular formula C100H117N5O17 and a molecular weight of 1661.05 g/mol. Its IUPAC name is (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.

Molecular Properties

• Compound Name: (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
• PubChem CID: 163932626
• Molecular Formula: C100H117N5O17
• Molecular Weight: 1661.05 g/mol
• Exact Mass: 1659.84
• IUPAC Name: (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
• SMILES: C=C(O)c1cn2c(cc1=O)-c1c(cc(OCCC3CC3)c3c1CCO3)CC2C(C)C.C=C(O)c1cn2c(cc1=O)-c1c(cc(OCCC3CC3)c3c1CCO3)C[C@@H]2C(C)C.C=C(O)c1cn2c(cc1=O)-c1c(cc(OCCCOC)c3c1CCO3)C[C@@H]2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCC3CC3)c3c1CCO3)[C@H]1CCC(C)(C)N12
• InChI: InChI=1S/C26H30N2O4.2C25H29NO4.C24H29NO5/c1-15(29)19-14-27-21(13-22(19)30)24-17-8-11-32-25(17)23(31-10-7-16-4-5-16)12-18(24)20-6-9-26(2,3)28(20)27;2*1-14(2)20-10-17-11-23(29-8-6-16-4-5-16)25-18(7-9-30-25)24(17)21-12-22(28)19(15(3)27)13-26(20)21;1-14(2)19-10-16-11-22(29-8-5-7-28-4)24-17(6-9-30-24)23(16)20-12-21(27)18(15(3)26)13-25(19)20/h12-14,16,20H,4-11H2,1-3H3;2*11-14,16,20,27H,3-10H2,1-2H3;11-14,19,26H,3,5-10H2,1-2,4H3/t2*20-;;19-/m11.1/s1
• InChIKey: RJZHFJVYRBKOJS-YMQYTLRVSA-N
• XLogP: 18.37
• TPSA: 252.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.05
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

The IUPAC name of (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (CID 163932626) is (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.

What is the SMILES notation for (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

The canonical SMILES for (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is C=C(O)c1cn2c(cc1=O)-c1c(cc(OCCC3CC3)c3c1CCO3)CC2C(C)C.C=C(O)c1cn2c(cc1=O)-c1c(cc(OCCC3CC3)c3c1CCO3)C[C@@H]2C(C)C.C=C(O)c1cn2c(cc1=O)-c1c(cc(OCCCOC)c3c1CCO3)C[C@@H]2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCC3CC3)c3c1CCO3)[C@H]1CCC(C)(C)N12.

What is the InChIKey of (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

The InChIKey is RJZHFJVYRBKOJS-YMQYTLRVSA-N. The full InChI is InChI=1S/C26H30N2O4.2C25H29NO4.C24H29NO5/c1-15(29)19-14-27-21(13-22(19)30)24-17-8-11-32-25(17)23(31-10-7-16-4-5-16)12-18(24)20-6-9-26(2,3)28(20)27;2*1-14(2)20-10-17-11-23(29-8-6-16-4-5-16)25-18(7-9-30-25)24(17)21-12-22(28)19(15(3)27)13-26(20)21;1-14(2)19-10-16-11-22(29-8-5-7-28-4)24-17(6-9-30-24)23(16)20-12-21(27)18(15(3)26)13-25(19)20/h12-14,16,20H,4-11H2,1-3H3;2*11-14,16,20,27H,3-10H2,1-2H3;11-14,19,26H,3,5-10H2,1-2,4H3/t2*20-;;19-/m11.1/s1.

What are the key properties of (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

(2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one has a molecular weight of 1661.05 g/mol, XLogP of 18.37, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is sourced from PubChem (CID 163932626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).