(E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide

C27H34N4O2 — CID 23640764

IUPAC(E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C27H34N4O2/c1-4-20(2)26(32)28-14-15-30-24(17-22-10-12-25(33-3)13-11-22)19-31-23(18-29-27(30)31)16-21-8-6-5-7-9-21/h4-13,23-24H,14-19H2,1-3H3,(H,28,32)/b20-4+/t23-,24+/m1/s1
InChIKeySRVIMZJNCBNYKP-XDPOPXRSSA-N
MW446.60 g/mol
LogP3.29
Rot. Bonds9

About (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide

(E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide (PubChem CID 23640764) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide
PubChem CID23640764
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C27H34N4O2/c1-4-20(2)26(32)28-14-15-30-24(17-22-10-12-25(33-3)13-11-22)19-31-23(18-29-27(30)31)16-21-8-6-5-7-9-21/h4-13,23-24H,14-19H2,1-3H3,(H,28,32)/b20-4+/t23-,24+/m1/s1
InChIKeySRVIMZJNCBNYKP-XDPOPXRSSA-N
XLogP3.29
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide (CID 23640764) is (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1.
What is the InChIKey of (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide?
The InChIKey is SRVIMZJNCBNYKP-XDPOPXRSSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-4-20(2)26(32)28-14-15-30-24(17-22-10-12-25(33-3)13-11-22)19-31-23(18-29-27(30)31)16-21-8-6-5-7-9-21/h4-13,23-24H,14-19H2,1-3H3,(H,28,32)/b20-4+/t23-,24+/m1/s1.
What are the key properties of (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide?
(E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide has a molecular weight of 446.60 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(3R,6S)-3-benzyl-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide is sourced from PubChem (CID 23640764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).