[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C27H32N4O2 — CID 99983982

IUPAC[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c32-27(26-18-25(28-29-26)22-10-5-2-6-11-22)30-16-13-23(14-17-30)31-15-7-12-24(31)20-33-19-21-8-3-1-4-9-21/h1-6,8-11,18,23-24H,7,12-17,19-20H2,(H,28,29)/t24-/m1/s1
InChIKeyVUGZYAITWUKDKJ-XMMPIXPASA-N
MW444.58 g/mol
LogP4.36
Rot. Bonds7

About [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 99983982) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID99983982
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c32-27(26-18-25(28-29-26)22-10-5-2-6-11-22)30-16-13-23(14-17-30)31-15-7-12-24(31)20-33-19-21-8-3-1-4-9-21/h1-6,8-11,18,23-24H,7,12-17,19-20H2,(H,28,29)/t24-/m1/s1
InChIKeyVUGZYAITWUKDKJ-XMMPIXPASA-N
XLogP4.36
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 99983982) is [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1.
What is the InChIKey of [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is VUGZYAITWUKDKJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N4O2/c32-27(26-18-25(28-29-26)22-10-5-2-6-11-22)30-16-13-23(14-17-30)31-15-7-12-24(31)20-33-19-21-8-3-1-4-9-21/h1-6,8-11,18,23-24H,7,12-17,19-20H2,(H,28,29)/t24-/m1/s1.
What are the key properties of [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 444.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 99983982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).