N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine

C52H76N8S — CID 166144424

About N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine

N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine (PubChem CID 166144424) has the molecular formula C52H76N8S and a molecular weight of 845.30 g/mol. Its IUPAC name is N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine.

Molecular Properties

• Compound Name: N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
• PubChem CID: 166144424
• Molecular Formula: C52H76N8S
• Molecular Weight: 845.30 g/mol
• Exact Mass: 844.59
• IUPAC Name: N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
• SMILES: C=CCCC(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(-c3csc(CC(NC(=C)C(C4CCCC4)N4CCC(CNCC)C4)C(=C)N4CCCCN4)n3)cc12
• InChI: InChI=1S/C52H76N8S/c1-10-13-25-52(8,9)32-44-43-30-41(22-23-47(43)59(12-3)51(44)42-21-18-26-54-49(42)36(4)5)46-35-61-48(57-46)31-45(38(7)60-28-17-16-27-55-60)56-37(6)50(40-19-14-15-20-40)58-29-24-39(34-58)33-53-11-2/h10,18,21-23,26,30,35-36,39-40,45,50,53,55-56H,1,6-7,11-17,19-20,24-25,27-29,31-34H2,2-5,8-9H3
• InChIKey: TXQBYWOBRQNFPR-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 73.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.30
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

The IUPAC name of N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine (CID 166144424) is N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine.

What is the SMILES notation for N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

The canonical SMILES for N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine is C=CCCC(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(-c3csc(CC(NC(=C)C(C4CCCC4)N4CCC(CNCC)C4)C(=C)N4CCCCN4)n3)cc12.

What is the InChIKey of N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

The InChIKey is TXQBYWOBRQNFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N8S/c1-10-13-25-52(8,9)32-44-43-30-41(22-23-47(43)59(12-3)51(44)42-21-18-26-54-49(42)36(4)5)46-35-61-48(57-46)31-45(38(7)60-28-17-16-27-55-60)56-37(6)50(40-19-14-15-20-40)58-29-24-39(34-58)33-53-11-2/h10,18,21-23,26,30,35-36,39-40,45,50,53,55-56H,1,6-7,11-17,19-20,24-25,27-29,31-34H2,2-5,8-9H3.

What are the key properties of N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine?

N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine has a molecular weight of 845.30 g/mol, XLogP of 11.12, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine is sourced from PubChem (CID 166144424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).