14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

C25H22N2O2S — CID 44562932

IUPAC14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESCC[C@@H]1CCCN1CN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O
InChIInChI=1S/C25H22N2O2S/c1-2-15-7-6-12-26(15)14-27-24(28)18-10-5-9-17-22(18)20(25(27)29)13-19-16-8-3-4-11-21(16)30-23(17)19/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/t15-/m1/s1
InChIKeyADKZETJMQRZCBI-OAHLLOKOSA-N
MW414.53 g/mol
LogP5.64
Rot. Bonds3

About 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (PubChem CID 44562932) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.

Molecular Properties

Compound Name14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
PubChem CID44562932
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESCC[C@@H]1CCCN1CN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O
InChIInChI=1S/C25H22N2O2S/c1-2-15-7-6-12-26(15)14-27-24(28)18-10-5-9-17-22(18)20(25(27)29)13-19-16-8-3-4-11-21(16)30-23(17)19/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/t15-/m1/s1
InChIKeyADKZETJMQRZCBI-OAHLLOKOSA-N
XLogP5.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The IUPAC name of 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (CID 44562932) is 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.
What is the SMILES notation for 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The canonical SMILES for 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is CC[C@@H]1CCCN1CN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O.
What is the InChIKey of 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The InChIKey is ADKZETJMQRZCBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-2-15-7-6-12-26(15)14-27-24(28)18-10-5-9-17-22(18)20(25(27)29)13-19-16-8-3-4-11-21(16)30-23(17)19/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/t15-/m1/s1.
What are the key properties of 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione has a molecular weight of 414.53 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is sourced from PubChem (CID 44562932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).