but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde

C21H20ClN3O5 — CID 173388889

IUPACbut-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde
SMILESCCC(Nn1cccc1C=O)c1ccnc2cc(Cl)ccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H16ClN3O.C4H4O4/c1-2-16(20-21-9-3-4-13(21)11-22)15-7-8-19-17-10-12(18)5-6-14(15)17;5-3(6)1-2-4(7)8/h3-11,16,20H,2H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAHBYYMAYEPGBSX-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.91
Rot. Bonds7

About but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde

but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde (PubChem CID 173388889) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde
PubChem CID173388889
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Namebut-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde
SMILESCCC(Nn1cccc1C=O)c1ccnc2cc(Cl)ccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H16ClN3O.C4H4O4/c1-2-16(20-21-9-3-4-13(21)11-22)15-7-8-19-17-10-12(18)5-6-14(15)17;5-3(6)1-2-4(7)8/h3-11,16,20H,2H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAHBYYMAYEPGBSX-UHFFFAOYSA-N
XLogP3.91
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde
CID 14724173
7-chloro-4-(2-chloropentan-3-yl)quinoline
CID 63529211
2-[[(7-chloroquinolin-4-yl)amino]methyl]butanoic acid
CID 65223950
2-[butan-2-yl-(7-chloroquinolin-4-yl)amino]acetic acid
CID 60840202
7-chloro-4-(5-ethylheptan-2-yl)quinoline
CID 175086073
2-(7-chloroquinolin-4-yl)-2-cyclopropylacetic acid
CID 82666232
(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde
CID 14724165
2-[[(7-chloroquinolin-4-yl)amino]methyl]pentanoic acid
CID 65224478
1-(7-chloroquinolin-4-yl)propan-1-one
CID 139684148
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879
2-[[(7-chloroquinolin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430042
(2R)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590558

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde?
The IUPAC name of but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde (CID 173388889) is but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde.
What is the SMILES notation for but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde?
The canonical SMILES for but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde is CCC(Nn1cccc1C=O)c1ccnc2cc(Cl)ccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde?
The InChIKey is AHBYYMAYEPGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O.C4H4O4/c1-2-16(20-21-9-3-4-13(21)11-22)15-7-8-19-17-10-12(18)5-6-14(15)17;5-3(6)1-2-4(7)8/h3-11,16,20H,2H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde?
but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde has a molecular weight of 429.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde is sourced from PubChem (CID 173388889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).