7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

C23H21ClN6O2 — CID 58761926

IUPAC7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILES[C-]#[N+]/N=C(\Nc1ccc(CO)cc1)N1CCn2c(c(C(N)=O)c(Cl)c2-c2ccccc2)C1
InChIInChI=1S/C23H21ClN6O2/c1-26-28-23(27-17-9-7-15(14-31)8-10-17)29-11-12-30-18(13-29)19(22(25)32)20(24)21(30)16-5-3-2-4-6-16/h2-10,31H,11-14H2,(H2,25,32)(H,27,28)
InChIKeySTSDQLLYWVKNNJ-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.52
Rot. Bonds4

About 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 58761926) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID58761926
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILES[C-]#[N+]/N=C(\Nc1ccc(CO)cc1)N1CCn2c(c(C(N)=O)c(Cl)c2-c2ccccc2)C1
InChIInChI=1S/C23H21ClN6O2/c1-26-28-23(27-17-9-7-15(14-31)8-10-17)29-11-12-30-18(13-29)19(22(25)32)20(24)21(30)16-5-3-2-4-6-16/h2-10,31H,11-14H2,(H2,25,32)(H,27,28)
InChIKeySTSDQLLYWVKNNJ-UHFFFAOYSA-N
XLogP3.52
TPSA100.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 58761926) is 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is [C-]#[N+]/N=C(\Nc1ccc(CO)cc1)N1CCn2c(c(C(N)=O)c(Cl)c2-c2ccccc2)C1.
What is the InChIKey of 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is STSDQLLYWVKNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-26-28-23(27-17-9-7-15(14-31)8-10-17)29-11-12-30-18(13-29)19(22(25)32)20(24)21(30)16-5-3-2-4-6-16/h2-10,31H,11-14H2,(H2,25,32)(H,27,28).
What are the key properties of 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 58761926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).