2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid

C32H37N7O2 — CID 89175648

IUPAC2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid
SMILESC/C=C\C=C/C(C)c1ccc2ccc(-c3nc(C4CC(N5CCN(CC(=O)O)CC5)C4)n4ccnc(N)c34)cc2n1
InChIInChI=1S/C32H37N7O2/c1-3-4-5-6-21(2)26-10-9-22-7-8-23(19-27(22)35-26)29-30-31(33)34-11-12-39(30)32(36-29)24-17-25(18-24)38-15-13-37(14-16-38)20-28(40)41/h3-12,19,21,24-25H,13-18,20H2,1-2H3,(H2,33,34)(H,40,41)/b4-3-,6-5-
InChIKeyKXKOOZMLMLBQBL-OUPQRBNQSA-N
MW551.70 g/mol
LogP4.71
Rot. Bonds8

About 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid

2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid (PubChem CID 89175648) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid
PubChem CID89175648
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid
SMILESC/C=C\C=C/C(C)c1ccc2ccc(-c3nc(C4CC(N5CCN(CC(=O)O)CC5)C4)n4ccnc(N)c34)cc2n1
InChIInChI=1S/C32H37N7O2/c1-3-4-5-6-21(2)26-10-9-22-7-8-23(19-27(22)35-26)29-30-31(33)34-11-12-39(30)32(36-29)24-17-25(18-24)38-15-13-37(14-16-38)20-28(40)41/h3-12,19,21,24-25H,13-18,20H2,1-2H3,(H2,33,34)(H,40,41)/b4-3-,6-5-
InChIKeyKXKOOZMLMLBQBL-OUPQRBNQSA-N
XLogP4.71
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid (CID 89175648) is 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid is C/C=C\C=C/C(C)c1ccc2ccc(-c3nc(C4CC(N5CCN(CC(=O)O)CC5)C4)n4ccnc(N)c34)cc2n1.
What is the InChIKey of 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid?
The InChIKey is KXKOOZMLMLBQBL-OUPQRBNQSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-3-4-5-6-21(2)26-10-9-22-7-8-23(19-27(22)35-26)29-30-31(33)34-11-12-39(30)32(36-29)24-17-25(18-24)38-15-13-37(14-16-38)20-28(40)41/h3-12,19,21,24-25H,13-18,20H2,1-2H3,(H2,33,34)(H,40,41)/b4-3-,6-5-.
What are the key properties of 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid?
2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid has a molecular weight of 551.70 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[8-amino-1-[2-[(3Z,5Z)-hepta-3,5-dien-2-yl]quinolin-7-yl]imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 89175648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).