4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide

C32H37N5O2 — CID 177354682

About 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide

4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide (PubChem CID 177354682) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide
• PubChem CID: 177354682
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(C2CCC/C(=C/c3cc4c(-c5ccc(NCCO)nc5)ccnc4n3C)CC2)cc1
• InChI: InChI=1S/C32H37N5O2/c1-36(2)32(39)25-11-9-24(10-12-25)23-6-4-5-22(7-8-23)19-27-20-29-28(15-16-34-31(29)37(27)3)26-13-14-30(35-21-26)33-17-18-38/h9-16,19-21,23,38H,4-8,17-18H2,1-3H3,(H,33,35)/b22-19-
• InChIKey: CAWNVLSJOJJPNL-QOCHGBHMSA-N
• XLogP: 5.87
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide (CID 177354682) is 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCC/C(=C/c3cc4c(-c5ccc(NCCO)nc5)ccnc4n3C)CC2)cc1.

What is the InChIKey of 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide?

The InChIKey is CAWNVLSJOJJPNL-QOCHGBHMSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-36(2)32(39)25-11-9-24(10-12-25)23-6-4-5-22(7-8-23)19-27-20-29-28(15-16-34-31(29)37(27)3)26-13-14-30(35-21-26)33-17-18-38/h9-16,19-21,23,38H,4-8,17-18H2,1-3H3,(H,33,35)/b22-19-.

What are the key properties of 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide?

4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-4-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methylidene]cycloheptyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).