(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine

C26H50ClN7 — CID 58457610

About (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine (PubChem CID 58457610) has the molecular formula C26H50ClN7 and a molecular weight of 496.19 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine
• PubChem CID: 58457610
• Molecular Formula: C26H50ClN7
• Molecular Weight: 496.19 g/mol
• Exact Mass: 495.38
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCC2NNNN2)C1
• InChI: InChI=1S/C26H50ClN7/c1-19(2)24(28-15-20-9-12-33(16-20)14-11-25-29-31-32-30-25)17-34-13-10-23(26(3,4)18-34)21-5-7-22(27)8-6-21/h5,7,19-25,28-32H,6,8-18H2,1-4H3/t20-,21?,22?,23+,24-/m0/s1
• InChIKey: QPYCINRYZIIXJU-LZVFHYKOSA-N
• XLogP: 2.68
• TPSA: 66.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.19
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine (CID 58457610) is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCC2NNNN2)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine?

The InChIKey is QPYCINRYZIIXJU-LZVFHYKOSA-N. The full InChI is InChI=1S/C26H50ClN7/c1-19(2)24(28-15-20-9-12-33(16-20)14-11-25-29-31-32-30-25)17-34-13-10-23(26(3,4)18-34)21-5-7-22(27)8-6-21/h5,7,19-25,28-32H,6,8-18H2,1-4H3/t20-,21?,22?,23+,24-/m0/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine has a molecular weight of 496.19 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).