(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride

C15H20ClN3O2 — CID 162308233

IUPAC(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1cnc2c(c1)CNC1(CCCC1)CN2
InChIInChI=1S/C15H19N3O2.ClH/c19-13(20)4-3-11-7-12-9-18-15(5-1-2-6-15)10-17-14(12)16-8-11;/h3-4,7-8,18H,1-2,5-6,9-10H2,(H,16,17)(H,19,20);1H/b4-3+;
InChIKeyQLZUROYRQHXJOK-BJILWQEISA-N
MW309.80 g/mol
LogP2.43
Rot. Bonds2

About (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride

(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride (PubChem CID 162308233) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride
PubChem CID162308233
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1cnc2c(c1)CNC1(CCCC1)CN2
InChIInChI=1S/C15H19N3O2.ClH/c19-13(20)4-3-11-7-12-9-18-15(5-1-2-6-15)10-17-14(12)16-8-11;/h3-4,7-8,18H,1-2,5-6,9-10H2,(H,16,17)(H,19,20);1H/b4-3+;
InChIKeyQLZUROYRQHXJOK-BJILWQEISA-N
XLogP2.43
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride (CID 162308233) is (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1cnc2c(c1)CNC1(CCCC1)CN2.
What is the InChIKey of (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride?
The InChIKey is QLZUROYRQHXJOK-BJILWQEISA-N. The full InChI is InChI=1S/C15H19N3O2.ClH/c19-13(20)4-3-11-7-12-9-18-15(5-1-2-6-15)10-17-14(12)16-8-11;/h3-4,7-8,18H,1-2,5-6,9-10H2,(H,16,17)(H,19,20);1H/b4-3+;.
What are the key properties of (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride?
(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride is sourced from PubChem (CID 162308233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).