8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H17ClN4O3 — CID 37054545

IUPAC8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)/C=C/c3ccc4ccc(Cl)cc4n3)CC2)N1
InChIInChI=1S/C19H17ClN4O3/c20-13-3-1-12-2-4-14(21-15(12)11-13)5-6-16(25)24-9-7-19(8-10-24)17(26)22-18(27)23-19/h1-6,11H,7-10H2,(H2,22,23,26,27)/b6-5+
InChIKeyBOMSKHZXEXWZPT-AATRIKPKSA-N
MW384.82 g/mol
LogP2.10
Rot. Bonds2

About 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 37054545) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID37054545
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)/C=C/c3ccc4ccc(Cl)cc4n3)CC2)N1
InChIInChI=1S/C19H17ClN4O3/c20-13-3-1-12-2-4-14(21-15(12)11-13)5-6-16(25)24-9-7-19(8-10-24)17(26)22-18(27)23-19/h1-6,11H,7-10H2,(H2,22,23,26,27)/b6-5+
InChIKeyBOMSKHZXEXWZPT-AATRIKPKSA-N
XLogP2.10
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 37054545) is 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)/C=C/c3ccc4ccc(Cl)cc4n3)CC2)N1.
What is the InChIKey of 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BOMSKHZXEXWZPT-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-13-3-1-12-2-4-14(21-15(12)11-13)5-6-16(25)24-9-7-19(8-10-24)17(26)22-18(27)23-19/h1-6,11H,7-10H2,(H2,22,23,26,27)/b6-5+.
What are the key properties of 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 384.82 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 37054545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).