2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride

C24H23Cl2N3O3 — CID 90664425

IUPAC2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride
SMILESCl.Cl.NCCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3ccccc3c(=O)n1C2
InChIInChI=1S/C24H21N3O3.2ClH/c25-7-3-6-16-17-11-21-22(30-9-8-29-21)12-19(17)26-23-18(16)13-27-20(23)10-14-4-1-2-5-15(14)24(27)28;;/h1-2,4-5,10-12H,3,6-9,13,25H2;2*1H
InChIKeyDKLNWDCJTUYGEP-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.08
Rot. Bonds3

About 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride

2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride (PubChem CID 90664425) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride.

Molecular Properties

Compound Name2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride
PubChem CID90664425
Molecular FormulaC24H23Cl2N3O3
Molecular Weight472.37 g/mol
Exact Mass471.11
IUPAC Name2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride
SMILESCl.Cl.NCCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3ccccc3c(=O)n1C2
InChIInChI=1S/C24H21N3O3.2ClH/c25-7-3-6-16-17-11-21-22(30-9-8-29-21)12-19(17)26-23-18(16)13-27-20(23)10-14-4-1-2-5-15(14)24(27)28;;/h1-2,4-5,10-12H,3,6-9,13,25H2;2*1H
InChIKeyDKLNWDCJTUYGEP-UHFFFAOYSA-N
XLogP4.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride?
The IUPAC name of 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride (CID 90664425) is 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride.
What is the SMILES notation for 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride?
The canonical SMILES for 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride is Cl.Cl.NCCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3ccccc3c(=O)n1C2.
What is the InChIKey of 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride?
The InChIKey is DKLNWDCJTUYGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3.2ClH/c25-7-3-6-16-17-11-21-22(30-9-8-29-21)12-19(17)26-23-18(16)13-27-20(23)10-14-4-1-2-5-15(14)24(27)28;;/h1-2,4-5,10-12H,3,6-9,13,25H2;2*1H.
What are the key properties of 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride?
2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride has a molecular weight of 472.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one;dihydrochloride is sourced from PubChem (CID 90664425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).