(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one

C21H21N5O — CID 73057145

IUPAC(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
SMILESC/C1=C/C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1
InChIInChI=1S/C21H21N5O/c1-11-6-7-13-10-23-21(27)15-8-17(25-18(13)15)14-4-3-5-16-19(14)26-20(22-9-11)12(2)24-16/h3-6,8,13,25H,7,9-10H2,1-2H3,(H,22,26)(H,23,27)/b11-6-/t13-/m0/s1
InChIKeyASZCABSVZBJTKA-GXJZLWQJSA-N
MW359.43 g/mol
LogP3.52
Rot. Bonds

About (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one

(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one (PubChem CID 73057145) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one.

Molecular Properties

Compound Name(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
PubChem CID73057145
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
SMILESC/C1=C/C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1
InChIInChI=1S/C21H21N5O/c1-11-6-7-13-10-23-21(27)15-8-17(25-18(13)15)14-4-3-5-16-19(14)26-20(22-9-11)12(2)24-16/h3-6,8,13,25H,7,9-10H2,1-2H3,(H,22,26)(H,23,27)/b11-6-/t13-/m0/s1
InChIKeyASZCABSVZBJTKA-GXJZLWQJSA-N
XLogP3.52
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The IUPAC name of (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one (CID 73057145) is (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one.
What is the SMILES notation for (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The canonical SMILES for (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one is C/C1=C/C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1.
What is the InChIKey of (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The InChIKey is ASZCABSVZBJTKA-GXJZLWQJSA-N. The full InChI is InChI=1S/C21H21N5O/c1-11-6-7-13-10-23-21(27)15-8-17(25-18(13)15)14-4-3-5-16-19(14)26-20(22-9-11)12(2)24-16/h3-6,8,13,25H,7,9-10H2,1-2H3,(H,22,26)(H,23,27)/b11-6-/t13-/m0/s1.
What are the key properties of (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one has a molecular weight of 359.43 g/mol, XLogP of 3.52, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one is sourced from PubChem (CID 73057145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).