3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C21H23ClIN3O3 — CID 145292890

IUPAC3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(Cl)ccnc2c1)N1CC2CCCC(C1)N2C(=O)OCCCI
InChIInChI=1S/C21H23ClIN3O3/c22-18-7-9-24-19-11-14(5-6-17(18)19)20(27)25-12-15-3-1-4-16(13-25)26(15)21(28)29-10-2-8-23/h5-7,9,11,15-16H,1-4,8,10,12-13H2
InChIKeyFYTIYTVROGSCGA-UHFFFAOYSA-N
MW527.79 g/mol
LogP4.53
Rot. Bonds4

About 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 145292890) has the molecular formula C21H23ClIN3O3 and a molecular weight of 527.79 g/mol. Its IUPAC name is 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID145292890
Molecular FormulaC21H23ClIN3O3
Molecular Weight527.79 g/mol
Exact Mass527.05
IUPAC Name3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(Cl)ccnc2c1)N1CC2CCCC(C1)N2C(=O)OCCCI
InChIInChI=1S/C21H23ClIN3O3/c22-18-7-9-24-19-11-14(5-6-17(18)19)20(27)25-12-15-3-1-4-16(13-25)26(15)21(28)29-10-2-8-23/h5-7,9,11,15-16H,1-4,8,10,12-13H2
InChIKeyFYTIYTVROGSCGA-UHFFFAOYSA-N
XLogP4.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 145292890) is 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc2c(Cl)ccnc2c1)N1CC2CCCC(C1)N2C(=O)OCCCI.
What is the InChIKey of 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FYTIYTVROGSCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClIN3O3/c22-18-7-9-24-19-11-14(5-6-17(18)19)20(27)25-12-15-3-1-4-16(13-25)26(15)21(28)29-10-2-8-23/h5-7,9,11,15-16H,1-4,8,10,12-13H2.
What are the key properties of 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 527.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 145292890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).