8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid

C28H33N5O3 — CID 122164750

IUPAC8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid
SMILESCC(C)CNc1nc(C#CCCCCCC(=O)O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C28H33N5O3/c1-19(2)16-29-26-27-30-17-24(20-10-12-21(13-11-20)28(36)32-22-14-15-22)33(27)18-23(31-26)8-6-4-3-5-7-9-25(34)35/h10-13,17-19,22H,3-5,7,9,14-16H2,1-2H3,(H,29,31)(H,32,36)(H,34,35)
InChIKeyRBOIVLSFJVDNKH-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.74
Rot. Bonds11

About 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid

8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid (PubChem CID 122164750) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid.

Molecular Properties

Compound Name8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid
PubChem CID122164750
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid
SMILESCC(C)CNc1nc(C#CCCCCCC(=O)O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C28H33N5O3/c1-19(2)16-29-26-27-30-17-24(20-10-12-21(13-11-20)28(36)32-22-14-15-22)33(27)18-23(31-26)8-6-4-3-5-7-9-25(34)35/h10-13,17-19,22H,3-5,7,9,14-16H2,1-2H3,(H,29,31)(H,32,36)(H,34,35)
InChIKeyRBOIVLSFJVDNKH-UHFFFAOYSA-N
XLogP4.74
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid?
The IUPAC name of 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid (CID 122164750) is 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid.
What is the SMILES notation for 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid?
The canonical SMILES for 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid is CC(C)CNc1nc(C#CCCCCCC(=O)O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12.
What is the InChIKey of 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid?
The InChIKey is RBOIVLSFJVDNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19(2)16-29-26-27-30-17-24(20-10-12-21(13-11-20)28(36)32-22-14-15-22)33(27)18-23(31-26)8-6-4-3-5-7-9-25(34)35/h10-13,17-19,22H,3-5,7,9,14-16H2,1-2H3,(H,29,31)(H,32,36)(H,34,35).
What are the key properties of 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid?
8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid has a molecular weight of 487.60 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]oct-7-ynoic acid is sourced from PubChem (CID 122164750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).