(3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)

C34H37ClN4O2Pd — CID 15974340

IUPAC(3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)
SMILESCC(C)(C)c1[c-]c([C@H]2N(c3ccccc3)C(=O)[C@@H]3CCCN32)cc([C@H]2N(c3ccccc3)C(=O)[C@@H]3CCCN32)c1.Cl[Pd+]
InChIInChI=1S/C34H37N4O2.ClH.Pd/c1-34(2,3)25-21-23(30-35-18-10-16-28(35)32(39)37(30)26-12-6-4-7-13-26)20-24(22-25)31-36-19-11-17-29(36)33(40)38(31)27-14-8-5-9-15-27;;/h4-9,12-15,20-21,28-31H,10-11,16-19H2,1-3H3;1H;/q-1;;+2/p-1/t28-,29-,30+,31+;;/m0../s1
InChIKeySXWZJGVOXXEATG-RHHVDUOMSA-M
MW675.57 g/mol
LogP6.49
Rot. Bonds4

About (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)

(3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+) (PubChem CID 15974340) has the molecular formula C34H37ClN4O2Pd and a molecular weight of 675.57 g/mol. Its IUPAC name is (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+).

Molecular Properties

Compound Name(3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)
PubChem CID15974340
Molecular FormulaC34H37ClN4O2Pd
Molecular Weight675.57 g/mol
Exact Mass674.16
IUPAC Name(3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)
SMILESCC(C)(C)c1[c-]c([C@H]2N(c3ccccc3)C(=O)[C@@H]3CCCN32)cc([C@H]2N(c3ccccc3)C(=O)[C@@H]3CCCN32)c1.Cl[Pd+]
InChIInChI=1S/C34H37N4O2.ClH.Pd/c1-34(2,3)25-21-23(30-35-18-10-16-28(35)32(39)37(30)26-12-6-4-7-13-26)20-24(22-25)31-36-19-11-17-29(36)33(40)38(31)27-14-8-5-9-15-27;;/h4-9,12-15,20-21,28-31H,10-11,16-19H2,1-3H3;1H;/q-1;;+2/p-1/t28-,29-,30+,31+;;/m0../s1
InChIKeySXWZJGVOXXEATG-RHHVDUOMSA-M
XLogP6.49
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)?
The IUPAC name of (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+) (CID 15974340) is (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+).
What is the SMILES notation for (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)?
The canonical SMILES for (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+) is CC(C)(C)c1[c-]c([C@H]2N(c3ccccc3)C(=O)[C@@H]3CCCN32)cc([C@H]2N(c3ccccc3)C(=O)[C@@H]3CCCN32)c1.Cl[Pd+].
What is the InChIKey of (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)?
The InChIKey is SXWZJGVOXXEATG-RHHVDUOMSA-M. The full InChI is InChI=1S/C34H37N4O2.ClH.Pd/c1-34(2,3)25-21-23(30-35-18-10-16-28(35)32(39)37(30)26-12-6-4-7-13-26)20-24(22-25)31-36-19-11-17-29(36)33(40)38(31)27-14-8-5-9-15-27;;/h4-9,12-15,20-21,28-31H,10-11,16-19H2,1-3H3;1H;/q-1;;+2/p-1/t28-,29-,30+,31+;;/m0../s1.
What are the key properties of (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+)?
(3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+) has a molecular weight of 675.57 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-[3-[(3R,7aS)-1-oxo-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-3-yl]-5-tert-butylbenzene-4-id-1-yl]-2-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one;chloropalladium(1+) is sourced from PubChem (CID 15974340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).