ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate

C24H37N3O2 — CID 71661377

IUPACethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate
SMILESCCOC(=O)CC(CCCCN1c2ccccc2CN2CCCC21)N1CCCC1
InChIInChI=1S/C24H37N3O2/c1-2-29-24(28)18-21(25-14-7-8-15-25)11-5-6-17-27-22-12-4-3-10-20(22)19-26-16-9-13-23(26)27/h3-4,10,12,21,23H,2,5-9,11,13-19H2,1H3
InChIKeyPZORWPPYABRHAL-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.02
Rot. Bonds9

About ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate

ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate (PubChem CID 71661377) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate
PubChem CID71661377
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Nameethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate
SMILESCCOC(=O)CC(CCCCN1c2ccccc2CN2CCCC21)N1CCCC1
InChIInChI=1S/C24H37N3O2/c1-2-29-24(28)18-21(25-14-7-8-15-25)11-5-6-17-27-22-12-4-3-10-20(22)19-26-16-9-13-23(26)27/h3-4,10,12,21,23H,2,5-9,11,13-19H2,1H3
InChIKeyPZORWPPYABRHAL-UHFFFAOYSA-N
XLogP4.02
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate?
The IUPAC name of ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate (CID 71661377) is ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate.
What is the SMILES notation for ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate?
The canonical SMILES for ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate is CCOC(=O)CC(CCCCN1c2ccccc2CN2CCCC21)N1CCCC1.
What is the InChIKey of ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate?
The InChIKey is PZORWPPYABRHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-2-29-24(28)18-21(25-14-7-8-15-25)11-5-6-17-27-22-12-4-3-10-20(22)19-26-16-9-13-23(26)27/h3-4,10,12,21,23H,2,5-9,11,13-19H2,1H3.
What are the key properties of ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate?
ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate has a molecular weight of 399.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate is sourced from PubChem (CID 71661377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).