7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine

C21H26ClN3O4 — CID 172835325

IUPAC7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine
SMILESNCC1CCCC1.O=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)O)CC2
InChIInChI=1S/C15H13ClN2O4.C6H13N/c16-12-11(14(19)20)10-8-17(15(21)22)6-7-18(10)13(12)9-4-2-1-3-5-9;7-5-6-3-1-2-4-6/h1-5H,6-8H2,(H,19,20)(H,21,22);6H,1-5,7H2
InChIKeyWBNUEPWQHMPQBL-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.14
Rot. Bonds3

About 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine

7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine (PubChem CID 172835325) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine.

Molecular Properties

Compound Name7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine
PubChem CID172835325
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine
SMILESNCC1CCCC1.O=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)O)CC2
InChIInChI=1S/C15H13ClN2O4.C6H13N/c16-12-11(14(19)20)10-8-17(15(21)22)6-7-18(10)13(12)9-4-2-1-3-5-9;7-5-6-3-1-2-4-6/h1-5H,6-8H2,(H,19,20)(H,21,22);6H,1-5,7H2
InChIKeyWBNUEPWQHMPQBL-UHFFFAOYSA-N
XLogP4.14
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine?
The IUPAC name of 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine (CID 172835325) is 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine.
What is the SMILES notation for 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine?
The canonical SMILES for 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine is NCC1CCCC1.O=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)O)CC2.
What is the InChIKey of 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine?
The InChIKey is WBNUEPWQHMPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4.C6H13N/c16-12-11(14(19)20)10-8-17(15(21)22)6-7-18(10)13(12)9-4-2-1-3-5-9;7-5-6-3-1-2-4-6/h1-5H,6-8H2,(H,19,20)(H,21,22);6H,1-5,7H2.
What are the key properties of 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine?
7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine has a molecular weight of 419.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylic acid;cyclopentylmethanamine is sourced from PubChem (CID 172835325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).