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

C21H20ClN3O5 — CID 14724173

IUPAC(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde
SMILESCCCN(c1ccnc2cc(Cl)ccc12)n1cccc1C=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H16ClN3O.C4H4O4/c1-2-9-21(20-10-3-4-14(20)12-22)17-7-8-19-16-11-13(18)5-6-15(16)17;5-3(6)1-2-4(7)8/h3-8,10-12H,2,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySQNKPHRTAGYQMB-BTJKTKAUSA-N
MW429.86 g/mol
LogP3.89
Rot. Bonds7

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

(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde (PubChem CID 14724173) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde
PubChem CID14724173
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde
SMILESCCCN(c1ccnc2cc(Cl)ccc12)n1cccc1C=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H16ClN3O.C4H4O4/c1-2-9-21(20-10-3-4-14(20)12-22)17-7-8-19-16-11-13(18)5-6-15(16)17;5-3(6)1-2-4(7)8/h3-8,10-12H,2,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySQNKPHRTAGYQMB-BTJKTKAUSA-N
XLogP3.89
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde
CID 14724165
but-2-enedioic acid;1-[1-(7-chloroquinolin-4-yl)propylamino]pyrrole-2-carbaldehyde
CID 173388889
N'-(7-chloroquinolin-4-yl)-N'-methyl-N-propylethane-1,2-diamine
CID 55090859
7-chloro-N-ethyl-N-methylquinolin-4-amine
CID 123939218
2-[(7-chloroquinolin-4-yl)-methylamino]ethanol
CID 60631611
5-[(7-chloroquinolin-4-yl)-methylamino]pentan-1-ol
CID 107203509
2-[butan-2-yl-(7-chloroquinolin-4-yl)amino]acetic acid
CID 60840202
N-(7-chloroquinolin-4-yl)-N-[2-(diethylamino)ethyl]propanamide
CID 20753586
1-[(7-chloroquinolin-4-yl)-methylamino]propan-2-ol
CID 55061126
7-chloro-N-methyl-N-pentan-2-ylquinolin-4-amine
CID 175101237
N-[2-[2-[acetyl-(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-N-(7-methylquinolin-4-yl)acetamide
CID 161124941
1-(7-chloroquinolin-4-yl)propan-1-one
CID 139684148

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde?
The IUPAC name of (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde (CID 14724173) is (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde is CCCN(c1ccnc2cc(Cl)ccc12)n1cccc1C=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde?
The InChIKey is SQNKPHRTAGYQMB-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H16ClN3O.C4H4O4/c1-2-9-21(20-10-3-4-14(20)12-22)17-7-8-19-16-11-13(18)5-6-15(16)17;5-3(6)1-2-4(7)8/h3-8,10-12H,2,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde?
(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde has a molecular weight of 429.86 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde is sourced from PubChem (CID 14724173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).