(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one

C28H33N3O3 — CID 70679996

IUPAC(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one
SMILESCCCC/C=C1/[C@@H](C(C)C)N(Cc2ccc3c(c2)OCO3)C2=N[C@H](c3ccccc3)CC(=O)N21
InChIInChI=1S/C28H33N3O3/c1-4-5-7-12-23-27(19(2)3)30(17-20-13-14-24-25(15-20)34-18-33-24)28-29-22(16-26(32)31(23)28)21-10-8-6-9-11-21/h6,8-15,19,22,27H,4-5,7,16-18H2,1-3H3/b23-12-/t22-,27+/m0/s1
InChIKeyMDKXXWMSPMWKJE-LVGXGLHDSA-N
MW459.59 g/mol
LogP5.66
Rot. Bonds7

About (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one

(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 70679996) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID70679996
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one
SMILESCCCC/C=C1/[C@@H](C(C)C)N(Cc2ccc3c(c2)OCO3)C2=N[C@H](c3ccccc3)CC(=O)N21
InChIInChI=1S/C28H33N3O3/c1-4-5-7-12-23-27(19(2)3)30(17-20-13-14-24-25(15-20)34-18-33-24)28-29-22(16-26(32)31(23)28)21-10-8-6-9-11-21/h6,8-15,19,22,27H,4-5,7,16-18H2,1-3H3/b23-12-/t22-,27+/m0/s1
InChIKeyMDKXXWMSPMWKJE-LVGXGLHDSA-N
XLogP5.66
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one (CID 70679996) is (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one is CCCC/C=C1/[C@@H](C(C)C)N(Cc2ccc3c(c2)OCO3)C2=N[C@H](c3ccccc3)CC(=O)N21.
What is the InChIKey of (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is MDKXXWMSPMWKJE-LVGXGLHDSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-5-7-12-23-27(19(2)3)30(17-20-13-14-24-25(15-20)34-18-33-24)28-29-22(16-26(32)31(23)28)21-10-8-6-9-11-21/h6,8-15,19,22,27H,4-5,7,16-18H2,1-3H3/b23-12-/t22-,27+/m0/s1.
What are the key properties of (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one?
(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 459.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 70679996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).