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

C29H33N3O3 — CID 57120987

IUPAC3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C=CC(=O)N[C@@H](C)CCCc2cncnc2)c1
InChIInChI=1S/C29H33N3O3/c1-21(7-4-8-22-18-30-20-31-19-22)32-28(33)14-13-25-17-29(25,23-9-5-11-26(15-23)34-2)24-10-6-12-27(16-24)35-3/h5-6,9-16,18-21,25H,4,7-8,17H2,1-3H3,(H,32,33)/t21-,25-/m0/s1
InChIKeyXQGOMAGGIYBZEE-OFVILXPXSA-N
MW471.60 g/mol
LogP4.88
Rot. Bonds11

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

3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide (PubChem CID 57120987) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
PubChem CID57120987
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C=CC(=O)N[C@@H](C)CCCc2cncnc2)c1
InChIInChI=1S/C29H33N3O3/c1-21(7-4-8-22-18-30-20-31-19-22)32-28(33)14-13-25-17-29(25,23-9-5-11-26(15-23)34-2)24-10-6-12-27(16-24)35-3/h5-6,9-16,18-21,25H,4,7-8,17H2,1-3H3,(H,32,33)/t21-,25-/m0/s1
InChIKeyXQGOMAGGIYBZEE-OFVILXPXSA-N
XLogP4.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 86742538
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
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-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
CID 57080889
5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54263172
(2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
CID 22840644
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210
3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 54187000
5-(4-methoxyphenyl)-5-phenyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54386374
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide?
The IUPAC name of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide (CID 57120987) is 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide is COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C=CC(=O)N[C@@H](C)CCCc2cncnc2)c1.
What is the InChIKey of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide?
The InChIKey is XQGOMAGGIYBZEE-OFVILXPXSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21(7-4-8-22-18-30-20-31-19-22)32-28(33)14-13-25-17-29(25,23-9-5-11-26(15-23)34-2)24-10-6-12-27(16-24)35-3/h5-6,9-16,18-21,25H,4,7-8,17H2,1-3H3,(H,32,33)/t21-,25-/m0/s1.
What are the key properties of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide?
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide has a molecular weight of 471.60 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 57120987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).