[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone

C24H30N4O4 — CID 75099957

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone
SMILESCOc1cccc(C2NNCC2C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C24H30N4O4/c1-30-19-6-2-4-16(12-19)23-20(14-25-27-23)24(29)28-9-3-5-18(15-28)26-17-7-8-21-22(13-17)32-11-10-31-21/h2,4,6-8,12-13,18,20,23,25-27H,3,5,9-11,14-15H2,1H3
InChIKeyRPXAJLRDJYITPK-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.33
Rot. Bonds5

About [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone

[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone (PubChem CID 75099957) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone
PubChem CID75099957
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone
SMILESCOc1cccc(C2NNCC2C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C24H30N4O4/c1-30-19-6-2-4-16(12-19)23-20(14-25-27-23)24(29)28-9-3-5-18(15-28)26-17-7-8-21-22(13-17)32-11-10-31-21/h2,4,6-8,12-13,18,20,23,25-27H,3,5,9-11,14-15H2,1H3
InChIKeyRPXAJLRDJYITPK-UHFFFAOYSA-N
XLogP2.33
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone (CID 75099957) is [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone is COc1cccc(C2NNCC2C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone?
The InChIKey is RPXAJLRDJYITPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-30-19-6-2-4-16(12-19)23-20(14-25-27-23)24(29)28-9-3-5-18(15-28)26-17-7-8-21-22(13-17)32-11-10-31-21/h2,4,6-8,12-13,18,20,23,25-27H,3,5,9-11,14-15H2,1H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone?
[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone has a molecular weight of 438.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-[3-(3-methoxyphenyl)pyrazolidin-4-yl]methanone is sourced from PubChem (CID 75099957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).