(5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione

C19H19N3O2 — CID 15307121

IUPAC(5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione
SMILESCCCN1c2cccnc2C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C19H19N3O2/c1-2-11-21-16-9-6-10-20-15(16)12-14-17(21)19(24)22(18(14)23)13-7-4-3-5-8-13/h3-10,14,17H,2,11-12H2,1H3/t14-,17+/m0/s1
InChIKeyNINLNRBLBUXSTM-WMLDXEAASA-N
MW321.38 g/mol
LogP2.41
Rot. Bonds3

About (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione

(5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione (PubChem CID 15307121) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione.

Molecular Properties

Compound Name(5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione
PubChem CID15307121
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione
SMILESCCCN1c2cccnc2C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C19H19N3O2/c1-2-11-21-16-9-6-10-20-15(16)12-14-17(21)19(24)22(18(14)23)13-7-4-3-5-8-13/h3-10,14,17H,2,11-12H2,1H3/t14-,17+/m0/s1
InChIKeyNINLNRBLBUXSTM-WMLDXEAASA-N
XLogP2.41
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5aR,8aS)-7,9-diphenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione
CID 101161422
5-[3-(methylamino)-2-pyridinyl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10520636
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
CID 10564037
3-ethyl-1-phenyl-3,4-dihydroquinolin-2-one
CID 69356546
(6aR,9aS)-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
CID 10544319
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
1-phenyl-3-propyl-3,4-dihydroquinolin-2-one
CID 69356082
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
1-methyl-4,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-6,8-dione
CID 135047431
N'-(1-butyl-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl)-1-methylcyclopropane-1-carboximidamide
CID 146653745
5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
CID 12579892
(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 134925028

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione?
The IUPAC name of (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione (CID 15307121) is (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione.
What is the SMILES notation for (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione?
The canonical SMILES for (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione is CCCN1c2cccnc2C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione?
The InChIKey is NINLNRBLBUXSTM-WMLDXEAASA-N. The full InChI is InChI=1S/C19H19N3O2/c1-2-11-21-16-9-6-10-20-15(16)12-14-17(21)19(24)22(18(14)23)13-7-4-3-5-8-13/h3-10,14,17H,2,11-12H2,1H3/t14-,17+/m0/s1.
What are the key properties of (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione?
(5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione has a molecular weight of 321.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-7-phenyl-5-propyl-8a,9-dihydro-5aH-pyrrolo[3,4-b][1,5]naphthyridine-6,8-dione is sourced from PubChem (CID 15307121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).