23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one

C22H21N5O3 — CID 165036254

IUPAC23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one
SMILESNc1ncc2nc1C(=O)Nc1ccccc1OCC1CC(CN1)Oc1cccc-2c1
InChIInChI=1S/C22H21N5O3/c23-21-20-22(28)27-17-6-1-2-7-19(17)29-12-14-9-16(10-24-14)30-15-5-3-4-13(8-15)18(26-20)11-25-21/h1-8,11,14,16,24H,9-10,12H2,(H2,23,25)(H,27,28)
InChIKeyOXSGHQCIBPIJIS-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.48
Rot. Bonds

About 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one

23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one (PubChem CID 165036254) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one.

Molecular Properties

Compound Name23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one
PubChem CID165036254
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one
SMILESNc1ncc2nc1C(=O)Nc1ccccc1OCC1CC(CN1)Oc1cccc-2c1
InChIInChI=1S/C22H21N5O3/c23-21-20-22(28)27-17-6-1-2-7-19(17)29-12-14-9-16(10-24-14)30-15-5-3-4-13(8-15)18(26-20)11-25-21/h1-8,11,14,16,24H,9-10,12H2,(H2,23,25)(H,27,28)
InChIKeyOXSGHQCIBPIJIS-UHFFFAOYSA-N
XLogP2.48
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one?
The IUPAC name of 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one (CID 165036254) is 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one.
What is the SMILES notation for 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one?
The canonical SMILES for 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one is Nc1ncc2nc1C(=O)Nc1ccccc1OCC1CC(CN1)Oc1cccc-2c1.
What is the InChIKey of 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one?
The InChIKey is OXSGHQCIBPIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-21-20-22(28)27-17-6-1-2-7-19(17)29-12-14-9-16(10-24-14)30-15-5-3-4-13(8-15)18(26-20)11-25-21/h1-8,11,14,16,24H,9-10,12H2,(H2,23,25)(H,27,28).
What are the key properties of 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one?
23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one has a molecular weight of 403.44 g/mol, XLogP of 2.48, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one is sourced from PubChem (CID 165036254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).