7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine

C30H32N4O2 — CID 164933601

About 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine

7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine (PubChem CID 164933601) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
• PubChem CID: 164933601
• Molecular Formula: C30H32N4O2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.25
• IUPAC Name: 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3ccc(NC4CCC4)nc3c1)=C[C@H]2n1ccc2cccnc21
• InChI: InChI=1S/C30H32N4O2/c1-30(2)35-27-22(18-25(28(27)36-30)34-16-14-21-5-4-15-31-29(21)34)11-9-19-8-10-20-12-13-26(33-24(20)17-19)32-23-6-3-7-23/h4-5,8,10,12-18,23,25,27-28H,3,6-7,9,11H2,1-2H3,(H,32,33)/t25-,27-,28+/m1/s1
• InChIKey: QTKSRXLIZBKOGJ-KZQOYIJHSA-N
• XLogP: 6.18
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?

The IUPAC name of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine (CID 164933601) is 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine.

What is the SMILES notation for 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?

The canonical SMILES for 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine is CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3ccc(NC4CCC4)nc3c1)=C[C@H]2n1ccc2cccnc21.

What is the InChIKey of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?

The InChIKey is QTKSRXLIZBKOGJ-KZQOYIJHSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-30(2)35-27-22(18-25(28(27)36-30)34-16-14-21-5-4-15-31-29(21)34)11-9-19-8-10-20-12-13-26(33-24(20)17-19)32-23-6-3-7-23/h4-5,8,10,12-18,23,25,27-28H,3,6-7,9,11H2,1-2H3,(H,32,33)/t25-,27-,28+/m1/s1.

What are the key properties of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?

7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine has a molecular weight of 480.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine is sourced from PubChem (CID 164933601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).