[4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone

C28H37N3O2 — CID 10789603

IUPAC[4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3/t21-,22+,27+/m1/s1
InChIKeyYXQSLSJCYHPICP-VHSZZVNMSA-N
MW447.62 g/mol
LogP4.60
Rot. Bonds7

About [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 10789603) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID10789603
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name[4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3/t21-,22+,27+/m1/s1
InChIKeyYXQSLSJCYHPICP-VHSZZVNMSA-N
XLogP4.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 10789603) is [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone is C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YXQSLSJCYHPICP-VHSZZVNMSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3/t21-,22+,27+/m1/s1.
What are the key properties of [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 447.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).