2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone

C33H38FN4O3+ — CID 160681415

IUPAC2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H37FN4O3/c1-4-40-31-16-21(17-32(41-5-2)33(31)22-6-10-25(34)11-7-22)20-38-15-14-26-23(8-12-28(26)38)19-30(39)24-9-13-29-27(18-24)35-36-37(29)3/h6-7,9-11,13,16-18,23,26,28H,4-5,8,12,14-15,19-20H2,1-3H3/p+1/t23?,26-,28+/m0/s1
InChIKeyROERNZHNJHGLBN-CTBGJKSOSA-O
MW557.69 g/mol
LogP5.03
Rot. Bonds10

About 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone

2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone (PubChem CID 160681415) has the molecular formula C33H38FN4O3+ and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
PubChem CID160681415
Molecular FormulaC33H38FN4O3+
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H37FN4O3/c1-4-40-31-16-21(17-32(41-5-2)33(31)22-6-10-25(34)11-7-22)20-38-15-14-26-23(8-12-28(26)38)19-30(39)24-9-13-29-27(18-24)35-36-37(29)3/h6-7,9-11,13,16-18,23,26,28H,4-5,8,12,14-15,19-20H2,1-3H3/p+1/t23?,26-,28+/m0/s1
InChIKeyROERNZHNJHGLBN-CTBGJKSOSA-O
XLogP5.03
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone (CID 160681415) is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The InChIKey is ROERNZHNJHGLBN-CTBGJKSOSA-O. The full InChI is InChI=1S/C33H37FN4O3/c1-4-40-31-16-21(17-32(41-5-2)33(31)22-6-10-25(34)11-7-22)20-38-15-14-26-23(8-12-28(26)38)19-30(39)24-9-13-29-27(18-24)35-36-37(29)3/h6-7,9-11,13,16-18,23,26,28H,4-5,8,12,14-15,19-20H2,1-3H3/p+1/t23?,26-,28+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone has a molecular weight of 557.69 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone is sourced from PubChem (CID 160681415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).