(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid

C14H19N3O2 — CID 142907179

IUPAC(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CNCCCCCN2
InChIInChI=1S/C14H19N3O2/c18-13(19)5-4-11-8-12-10-15-6-2-1-3-7-16-14(12)17-9-11/h4-5,8-9,15H,1-3,6-7,10H2,(H,16,17)(H,18,19)/b5-4+
InChIKeySHRRMRKNXQLXGF-SNAWJCMRSA-N
MW261.32 g/mol
LogP1.86
Rot. Bonds2

About (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid

(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid (PubChem CID 142907179) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid
PubChem CID142907179
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CNCCCCCN2
InChIInChI=1S/C14H19N3O2/c18-13(19)5-4-11-8-12-10-15-6-2-1-3-7-16-14(12)17-9-11/h4-5,8-9,15H,1-3,6-7,10H2,(H,16,17)(H,18,19)/b5-4+
InChIKeySHRRMRKNXQLXGF-SNAWJCMRSA-N
XLogP1.86
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.86
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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Related Compounds

3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
(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
(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid
CID 59332879
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115
3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride
CID 66967731
3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-en-1-amine
CID 169463682
3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
CID 123602637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid (CID 142907179) is (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc2c(c1)CNCCCCCN2.
What is the InChIKey of (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid?
The InChIKey is SHRRMRKNXQLXGF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-13(19)5-4-11-8-12-10-15-6-2-1-3-7-16-14(12)17-9-11/h4-5,8-9,15H,1-3,6-7,10H2,(H,16,17)(H,18,19)/b5-4+.
What are the key properties of (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid?
(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 142907179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).