6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene

C26H25ClN2O — CID 159996170

About 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene

6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene (PubChem CID 159996170) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene
• PubChem CID: 159996170
• Molecular Formula: C26H25ClN2O
• Molecular Weight: 416.95 g/mol
• Exact Mass: 416.17
• IUPAC Name: 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene
• SMILES: Clc1ccc2c(c1)OCc1cc3c(cc1-2)CCC1=C3CC(C2C[C@@H]3CCC[C@@H]3N2)=N1
• InChI: InChI=1S/C26H25ClN2O/c27-17-5-6-18-20-8-14-4-7-23-21(19(14)9-16(20)13-30-26(18)11-17)12-25(29-23)24-10-15-2-1-3-22(15)28-24/h5-6,8-9,11,15,22,24,28H,1-4,7,10,12-13H2/t15-,22-,24?/m0/s1
• InChIKey: GOUODTOCVFVYNX-UGSMRSPNSA-N
• XLogP: 5.93
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.95
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene?

The IUPAC name of 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene (CID 159996170) is 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene.

What is the SMILES notation for 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene?

The canonical SMILES for 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene is Clc1ccc2c(c1)OCc1cc3c(cc1-2)CCC1=C3CC(C2C[C@@H]3CCC[C@@H]3N2)=N1.

What is the InChIKey of 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene?

The InChIKey is GOUODTOCVFVYNX-UGSMRSPNSA-N. The full InChI is InChI=1S/C26H25ClN2O/c27-17-5-6-18-20-8-14-4-7-23-21(19(14)9-16(20)13-30-26(18)11-17)12-25(29-23)24-10-15-2-1-3-22(15)28-24/h5-6,8-9,11,15,22,24,28H,1-4,7,10,12-13H2/t15-,22-,24?/m0/s1.

What are the key properties of 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene?

6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene has a molecular weight of 416.95 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene is sourced from PubChem (CID 159996170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).