3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide

C26H27N3O — CID 57010881

IUPAC3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1ccccc1)c1ccccc1)NCCCCc1cccnn1
InChIInChI=1S/C26H27N3O/c30-25(27-18-8-7-14-24-15-9-19-28-29-24)17-16-23-20-26(23,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,9-13,15-17,19,23H,7-8,14,18,20H2,(H,27,30)/t23-/m1/s1
InChIKeyHETALBMKMPAFFQ-HSZRJFAPSA-N
MW397.52 g/mol
LogP4.48
Rot. Bonds9

About 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide

3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide (PubChem CID 57010881) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
PubChem CID57010881
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1ccccc1)c1ccccc1)NCCCCc1cccnn1
InChIInChI=1S/C26H27N3O/c30-25(27-18-8-7-14-24-15-9-19-28-29-24)17-16-23-20-26(23,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,9-13,15-17,19,23H,7-8,14,18,20H2,(H,27,30)/t23-/m1/s1
InChIKeyHETALBMKMPAFFQ-HSZRJFAPSA-N
XLogP4.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 57248764
(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 22840563
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoic acid
CID 14347540
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
CID 22840510
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)propanamide
CID 15017990

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The IUPAC name of 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide (CID 57010881) is 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide is O=C(C=C[C@@H]1CC1(c1ccccc1)c1ccccc1)NCCCCc1cccnn1.
What is the InChIKey of 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The InChIKey is HETALBMKMPAFFQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O/c30-25(27-18-8-7-14-24-15-9-19-28-29-24)17-16-23-20-26(23,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,9-13,15-17,19,23H,7-8,14,18,20H2,(H,27,30)/t23-/m1/s1.
What are the key properties of 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 57010881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).