2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide

C25H36ClN3O2 — CID 162700301

IUPAC2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)C)C1CCN(C2CCCc3cc(Cl)ccc32)C1
InChIInChI=1S/C25H36ClN3O2/c1-5-6-13-25(28-18(4)30,24(31)27-17(2)3)20-12-14-29(16-20)23-9-7-8-19-15-21(26)10-11-22(19)23/h5,10-11,15,17,20,23H,1,6-9,12-14,16H2,2-4H3,(H,27,31)(H,28,30)
InChIKeyVSADYMZHOUBIEZ-UHFFFAOYSA-N
MW446.04 g/mol
LogP4.41
Rot. Bonds8

About 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide

2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide (PubChem CID 162700301) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 g/mol. Its IUPAC name is 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide.

Molecular Properties

Compound Name2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide
PubChem CID162700301
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC Name2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)C)C1CCN(C2CCCc3cc(Cl)ccc32)C1
InChIInChI=1S/C25H36ClN3O2/c1-5-6-13-25(28-18(4)30,24(31)27-17(2)3)20-12-14-29(16-20)23-9-7-8-19-15-21(26)10-11-22(19)23/h5,10-11,15,17,20,23H,1,6-9,12-14,16H2,2-4H3,(H,27,31)(H,28,30)
InChIKeyVSADYMZHOUBIEZ-UHFFFAOYSA-N
XLogP4.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide?
The IUPAC name of 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide (CID 162700301) is 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide.
What is the SMILES notation for 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide?
The canonical SMILES for 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide is C=CCCC(NC(C)=O)(C(=O)NC(C)C)C1CCN(C2CCCc3cc(Cl)ccc32)C1.
What is the InChIKey of 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide?
The InChIKey is VSADYMZHOUBIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O2/c1-5-6-13-25(28-18(4)30,24(31)27-17(2)3)20-12-14-29(16-20)23-9-7-8-19-15-21(26)10-11-22(19)23/h5,10-11,15,17,20,23H,1,6-9,12-14,16H2,2-4H3,(H,27,31)(H,28,30).
What are the key properties of 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide?
2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide has a molecular weight of 446.04 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-N-propan-2-ylhex-5-enamide is sourced from PubChem (CID 162700301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).