(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine

C37H51N — CID 70820233

IUPAC(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine
SMILESCCC1CCCC(C(C)c2ccc(C(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)[C@@H]3CCCN3)cc2)C1
InChIInChI=1S/C37H51N/c1-3-25-6-4-7-32(19-25)24(2)28-9-11-30(12-10-28)37(35-8-5-17-38-35)31-15-13-29(14-16-31)36-33-20-26-18-27(22-33)23-34(36)21-26/h9-16,24-27,32-38H,3-8,17-23H2,1-2H3/t24?,25?,26?,27?,32?,33?,34?,35-,36?,37?/m0/s1
InChIKeyNPNBVEGDORYKGZ-AJHWCKFPSA-N
MW509.82 g/mol
LogP9.43
Rot. Bonds7

About (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine

(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine (PubChem CID 70820233) has the molecular formula C37H51N and a molecular weight of 509.82 g/mol. Its IUPAC name is (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine
PubChem CID70820233
Molecular FormulaC37H51N
Molecular Weight509.82 g/mol
Exact Mass509.40
IUPAC Name(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine
SMILESCCC1CCCC(C(C)c2ccc(C(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)[C@@H]3CCCN3)cc2)C1
InChIInChI=1S/C37H51N/c1-3-25-6-4-7-32(19-25)24(2)28-9-11-30(12-10-28)37(35-8-5-17-38-35)31-15-13-29(14-16-31)36-33-20-26-18-27(22-33)23-34(36)21-26/h9-16,24-27,32-38H,3-8,17-23H2,1-2H3/t24?,25?,26?,27?,32?,33?,34?,35-,36?,37?/m0/s1
InChIKeyNPNBVEGDORYKGZ-AJHWCKFPSA-N
XLogP9.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine?
The IUPAC name of (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine (CID 70820233) is (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine is CCC1CCCC(C(C)c2ccc(C(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)[C@@H]3CCCN3)cc2)C1.
What is the InChIKey of (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine?
The InChIKey is NPNBVEGDORYKGZ-AJHWCKFPSA-N. The full InChI is InChI=1S/C37H51N/c1-3-25-6-4-7-32(19-25)24(2)28-9-11-30(12-10-28)37(35-8-5-17-38-35)31-15-13-29(14-16-31)36-33-20-26-18-27(22-33)23-34(36)21-26/h9-16,24-27,32-38H,3-8,17-23H2,1-2H3/t24?,25?,26?,27?,32?,33?,34?,35-,36?,37?/m0/s1.
What are the key properties of (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine?
(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine has a molecular weight of 509.82 g/mol, XLogP of 9.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine is sourced from PubChem (CID 70820233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).