(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione

C20H19NO2 — CID 7832379

IUPAC(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
SMILESCCCCN1C(=O)[C@@H]2c3ccccc3-c3ccccc3[C@H]2C1=O
InChIInChI=1S/C20H19NO2/c1-2-3-12-21-19(22)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)20(21)23/h4-11,17-18H,2-3,12H2,1H3/t17-,18-/m1/s1
InChIKeyDLTRGNKMEBJZEF-QZTJIDSGSA-N
MW305.38 g/mol
LogP3.70
Rot. Bonds3

About (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione

(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione (PubChem CID 7832379) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
PubChem CID7832379
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
SMILESCCCCN1C(=O)[C@@H]2c3ccccc3-c3ccccc3[C@H]2C1=O
InChIInChI=1S/C20H19NO2/c1-2-3-12-21-19(22)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)20(21)23/h4-11,17-18H,2-3,12H2,1H3/t17-,18-/m1/s1
InChIKeyDLTRGNKMEBJZEF-QZTJIDSGSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione (CID 7832379) is (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione is CCCCN1C(=O)[C@@H]2c3ccccc3-c3ccccc3[C@H]2C1=O.
What is the InChIKey of (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione?
The InChIKey is DLTRGNKMEBJZEF-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-12-21-19(22)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)20(21)23/h4-11,17-18H,2-3,12H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione?
(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione has a molecular weight of 305.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione is sourced from PubChem (CID 7832379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).