(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide

C28H31N3O3 — CID 22840518

IUPAC(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@H]2/C=C/C(=O)NCCCCc2cncnc2)c1
InChIInChI=1S/C28H31N3O3/c1-33-25-10-5-8-22(15-25)28(23-9-6-11-26(16-23)34-2)17-24(28)12-13-27(32)31-14-4-3-7-21-18-29-20-30-19-21/h5-6,8-13,15-16,18-20,24H,3-4,7,14,17H2,1-2H3,(H,31,32)/b13-12+/t24-/m1/s1
InChIKeyICJSAVGSYAHHBA-JHUUHBRDSA-N
MW457.57 g/mol
LogP4.50
Rot. Bonds11

About (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide

(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide (PubChem CID 22840518) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
PubChem CID22840518
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@H]2/C=C/C(=O)NCCCCc2cncnc2)c1
InChIInChI=1S/C28H31N3O3/c1-33-25-10-5-8-22(15-25)28(23-9-6-11-26(16-23)34-2)17-24(28)12-13-27(32)31-14-4-3-7-21-18-29-20-30-19-21/h5-6,8-13,15-16,18-20,24H,3-4,7,14,17H2,1-2H3,(H,31,32)/b13-12+/t24-/m1/s1
InChIKeyICJSAVGSYAHHBA-JHUUHBRDSA-N
XLogP4.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
CID 57120987
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
(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-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
CID 57158870
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
CID 57010881
3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 57248764
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
CID 22840510
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide (CID 22840518) is (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide is COc1cccc(C2(c3cccc(OC)c3)C[C@H]2/C=C/C(=O)NCCCCc2cncnc2)c1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide?
The InChIKey is ICJSAVGSYAHHBA-JHUUHBRDSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-33-25-10-5-8-22(15-25)28(23-9-6-11-26(16-23)34-2)17-24(28)12-13-27(32)31-14-4-3-7-21-18-29-20-30-19-21/h5-6,8-13,15-16,18-20,24H,3-4,7,14,17H2,1-2H3,(H,31,32)/b13-12+/t24-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide?
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide has a molecular weight of 457.57 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide is sourced from PubChem (CID 22840518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).