(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene

C21H22N4O2 — CID 16739464

IUPAC(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
SMILESCN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C21H22N4O2/c1-25-11-2-3-12-26-15-18-7-8-20(27-18)19-9-10-22-21(24-19)23-17-6-4-5-16(13-17)14-25/h2-10,13H,11-12,14-15H2,1H3,(H,22,23,24)/b3-2-
InChIKeyNAMNDYOCPPYNFK-IHWYPQMZSA-N
MW362.43 g/mol
LogP4.00
Rot. Bonds

About (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene

(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene (PubChem CID 16739464) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene.

Molecular Properties

Compound Name(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
PubChem CID16739464
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
SMILESCN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C21H22N4O2/c1-25-11-2-3-12-26-15-18-7-8-20(27-18)19-9-10-22-21(24-19)23-17-6-4-5-16(13-17)14-25/h2-10,13H,11-12,14-15H2,1H3,(H,22,23,24)/b3-2-
InChIKeyNAMNDYOCPPYNFK-IHWYPQMZSA-N
XLogP4.00
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
The IUPAC name of (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene (CID 16739464) is (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene.
What is the SMILES notation for (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
The canonical SMILES for (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene is CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
The InChIKey is NAMNDYOCPPYNFK-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25-11-2-3-12-26-15-18-7-8-20(27-18)19-9-10-22-21(24-19)23-17-6-4-5-16(13-17)14-25/h2-10,13H,11-12,14-15H2,1H3,(H,22,23,24)/b3-2-.
What are the key properties of (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene has a molecular weight of 362.43 g/mol, XLogP of 4.00, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene is sourced from PubChem (CID 16739464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).