[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone

C34H34N2O2 — CID 70696347

IUPAC[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2)N1CCCC1
InChIInChI=1S/C34H34N2O2/c37-33(36-18-6-7-19-36)30-17-16-29(38-23-28-15-13-25-8-4-5-11-32(25)35-28)21-31(30)34(26-9-2-1-3-10-26)22-24-12-14-27(34)20-24/h1-5,8-11,13,15-17,21,24,27H,6-7,12,14,18-20,22-23H2/t24-,27-,34-/m0/s1
InChIKeyHBTWDHNWDCWXFB-BVLDHWHNSA-N
MW502.66 g/mol
LogP7.16
Rot. Bonds6

About [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone

[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 70696347) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID70696347
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2)N1CCCC1
InChIInChI=1S/C34H34N2O2/c37-33(36-18-6-7-19-36)30-17-16-29(38-23-28-15-13-25-8-4-5-11-32(25)35-28)21-31(30)34(26-9-2-1-3-10-26)22-24-12-14-27(34)20-24/h1-5,8-11,13,15-17,21,24,27H,6-7,12,14,18-20,22-23H2/t24-,27-,34-/m0/s1
InChIKeyHBTWDHNWDCWXFB-BVLDHWHNSA-N
XLogP7.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 70696347) is [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2)N1CCCC1.
What is the InChIKey of [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HBTWDHNWDCWXFB-BVLDHWHNSA-N. The full InChI is InChI=1S/C34H34N2O2/c37-33(36-18-6-7-19-36)30-17-16-29(38-23-28-15-13-25-8-4-5-11-32(25)35-28)21-31(30)34(26-9-2-1-3-10-26)22-24-12-14-27(34)20-24/h1-5,8-11,13,15-17,21,24,27H,6-7,12,14,18-20,22-23H2/t24-,27-,34-/m0/s1.
What are the key properties of [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 502.66 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70696347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).