but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate

C27H25ClN4O4 — CID 129028956

IUPACbut-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc5ocnc5c4)nc3c2)C(C)C1
InChIInChI=1S/C27H25ClN4O4/c1-3-4-11-35-27(34)31-9-10-32(17(2)15-31)26(33)19-5-7-20-21(28)14-22(30-23(20)13-19)18-6-8-25-24(12-18)29-16-36-25/h3,5-8,12-14,16-17H,1,4,9-11,15H2,2H3
InChIKeyFAZZDEQUJWDUTD-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.56
Rot. Bonds5

About but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate

but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 129028956) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID129028956
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Namebut-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc5ocnc5c4)nc3c2)C(C)C1
InChIInChI=1S/C27H25ClN4O4/c1-3-4-11-35-27(34)31-9-10-32(17(2)15-31)26(33)19-5-7-20-21(28)14-22(30-23(20)13-19)18-6-8-25-24(12-18)29-16-36-25/h3,5-8,12-14,16-17H,1,4,9-11,15H2,2H3
InChIKeyFAZZDEQUJWDUTD-UHFFFAOYSA-N
XLogP5.56
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate (CID 129028956) is but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate is C=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc5ocnc5c4)nc3c2)C(C)C1.
What is the InChIKey of but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is FAZZDEQUJWDUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-3-4-11-35-27(34)31-9-10-32(17(2)15-31)26(33)19-5-7-20-21(28)14-22(30-23(20)13-19)18-6-8-25-24(12-18)29-16-36-25/h3,5-8,12-14,16-17H,1,4,9-11,15H2,2H3.
What are the key properties of but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 504.97 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129028956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).