6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione

C16H21N3O2 — CID 60997651

IUPAC6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCCNC1CCC(N2C(=O)c3cccnc3C2=O)CC1
InChIInChI=1S/C16H21N3O2/c1-2-9-17-11-5-7-12(8-6-11)19-15(20)13-4-3-10-18-14(13)16(19)21/h3-4,10-12,17H,2,5-9H2,1H3
InChIKeyBQLPYTFTVUYNCU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.99
Rot. Bonds4

About 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 60997651) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID60997651
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCCNC1CCC(N2C(=O)c3cccnc3C2=O)CC1
InChIInChI=1S/C16H21N3O2/c1-2-9-17-11-5-7-12(8-6-11)19-15(20)13-4-3-10-18-14(13)16(19)21/h3-4,10-12,17H,2,5-9H2,1H3
InChIKeyBQLPYTFTVUYNCU-UHFFFAOYSA-N
XLogP1.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 60997651) is 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione is CCCNC1CCC(N2C(=O)c3cccnc3C2=O)CC1.
What is the InChIKey of 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is BQLPYTFTVUYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-9-17-11-5-7-12(8-6-11)19-15(20)13-4-3-10-18-14(13)16(19)21/h3-4,10-12,17H,2,5-9H2,1H3.
What are the key properties of 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 287.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(propylamino)cyclohexyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 60997651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).