(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

C30H34N2O3 — CID 86742538

IUPAC(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c1
InChIInChI=1S/C30H34N2O3/c1-22(8-4-9-23-10-7-17-31-21-23)32-29(33)16-15-26-20-30(26,24-11-5-13-27(18-24)34-2)25-12-6-14-28(19-25)35-3/h5-7,10-19,21-22,26H,4,8-9,20H2,1-3H3,(H,32,33)/b16-15+/t22-,26-/m0/s1
InChIKeyPJPPYXSWPWYICJ-UKYWXXMFSA-N
MW470.61 g/mol
LogP5.49
Rot. Bonds11

About (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide (PubChem CID 86742538) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
PubChem CID86742538
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c1
InChIInChI=1S/C30H34N2O3/c1-22(8-4-9-23-10-7-17-31-21-23)32-29(33)16-15-26-20-30(26,24-11-5-13-27(18-24)34-2)25-12-6-14-28(19-25)35-3/h5-7,10-19,21-22,26H,4,8-9,20H2,1-3H3,(H,32,33)/b16-15+/t22-,26-/m0/s1
InChIKeyPJPPYXSWPWYICJ-UKYWXXMFSA-N
XLogP5.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
CID 57120987
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
CID 57158870
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54263172
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
CID 57080889
(2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
CID 22840644
N-(5-pyridin-3-ylpentan-2-yl)prop-2-enamide
CID 23051243
5-(4-methoxyphenyl)-5-phenyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54386374
3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 54187000

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide (CID 86742538) is (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide is COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c1.
What is the InChIKey of (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
The InChIKey is PJPPYXSWPWYICJ-UKYWXXMFSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-22(8-4-9-23-10-7-17-31-21-23)32-29(33)16-15-26-20-30(26,24-11-5-13-27(18-24)34-2)25-12-6-14-28(19-25)35-3/h5-7,10-19,21-22,26H,4,8-9,20H2,1-3H3,(H,32,33)/b16-15+/t22-,26-/m0/s1.
What are the key properties of (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide has a molecular weight of 470.61 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 86742538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).