6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

C25H22ClN3O — CID 118312143

IUPAC6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
SMILESClc1ccc2c(c1)OCc1cc3c(ccc4[nH]c(C5C[C@@H]6CCC[C@@H]6N5)nc43)cc1-2
InChIInChI=1S/C25H22ClN3O/c26-16-5-6-17-18-8-13-4-7-21-24(19(13)9-15(18)12-30-23(17)11-16)29-25(28-21)22-10-14-2-1-3-20(14)27-22/h4-9,11,14,20,22,27H,1-3,10,12H2,(H,28,29)/t14-,20-,22?/m0/s1
InChIKeyRHCXUQVZPRRERZ-HDCKCIJKSA-N
MW415.92 g/mol
LogP6.13
Rot. Bonds1

About 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (PubChem CID 118312143) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 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-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
PubChem CID118312143
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
SMILESClc1ccc2c(c1)OCc1cc3c(ccc4[nH]c(C5C[C@@H]6CCC[C@@H]6N5)nc43)cc1-2
InChIInChI=1S/C25H22ClN3O/c26-16-5-6-17-18-8-13-4-7-21-24(19(13)9-15(18)12-30-23(17)11-16)29-25(28-21)22-10-14-2-1-3-20(14)27-22/h4-9,11,14,20,22,27H,1-3,10,12H2,(H,28,29)/t14-,20-,22?/m0/s1
InChIKeyRHCXUQVZPRRERZ-HDCKCIJKSA-N
XLogP6.13
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
The IUPAC name of 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (CID 118312143) is 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.
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-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
The canonical SMILES for 6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is Clc1ccc2c(c1)OCc1cc3c(ccc4[nH]c(C5C[C@@H]6CCC[C@@H]6N5)nc43)cc1-2.
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-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
The InChIKey is RHCXUQVZPRRERZ-HDCKCIJKSA-N. The full InChI is InChI=1S/C25H22ClN3O/c26-16-5-6-17-18-8-13-4-7-21-24(19(13)9-15(18)12-30-23(17)11-16)29-25(28-21)22-10-14-2-1-3-20(14)27-22/h4-9,11,14,20,22,27H,1-3,10,12H2,(H,28,29)/t14-,20-,22?/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-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
6-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-17-chloro-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene has a molecular weight of 415.92 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 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-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 118312143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).