(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one

C21H23N5O — CID 163644664

IUPAC(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one
SMILESCC1N=c2cccc3c2=NC1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11-13,20,23,25H,6,10H2,1-2H3,(H,22,27)/b5-3-/t11-,12?,13+,20?/m1/s1
InChIKeyIHFSURBMYXXUQR-VRKYJHFZSA-N
MW361.45 g/mol
LogP1.41
Rot. Bonds

About (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one

(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one (PubChem CID 163644664) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one.

Molecular Properties

Compound Name(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one
PubChem CID163644664
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one
SMILESCC1N=c2cccc3c2=NC1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11-13,20,23,25H,6,10H2,1-2H3,(H,22,27)/b5-3-/t11-,12?,13+,20?/m1/s1
InChIKeyIHFSURBMYXXUQR-VRKYJHFZSA-N
XLogP1.41
TPSA81.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one?
The IUPAC name of (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one (CID 163644664) is (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one.
What is the SMILES notation for (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one?
The canonical SMILES for (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one is CC1N=c2cccc3c2=NC1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21.
What is the InChIKey of (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one?
The InChIKey is IHFSURBMYXXUQR-VRKYJHFZSA-N. The full InChI is InChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11-13,20,23,25H,6,10H2,1-2H3,(H,22,27)/b5-3-/t11-,12?,13+,20?/m1/s1.
What are the key properties of (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one?
(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one has a molecular weight of 361.45 g/mol, XLogP of 1.41, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one is sourced from PubChem (CID 163644664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).