16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C27H21NO — CID 157150942

IUPAC16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCOc1cc2ccccc2c2c1-c1ncc3cc4ccccc4cc3c1C2(C)C
InChIInChI=1S/C27H21NO/c1-27(2)24-20-11-7-6-10-18(20)14-22(29-3)23(24)26-25(27)21-13-17-9-5-4-8-16(17)12-19(21)15-28-26/h4-15H,1-3H3
InChIKeySAXOQJFNPGUSAD-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.86
Rot. Bonds1

About 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 157150942) has the molecular formula C27H21NO and a molecular weight of 375.47 g/mol. Its IUPAC name is 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID157150942
Molecular FormulaC27H21NO
Molecular Weight375.47 g/mol
Exact Mass375.16
IUPAC Name16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCOc1cc2ccccc2c2c1-c1ncc3cc4ccccc4cc3c1C2(C)C
InChIInChI=1S/C27H21NO/c1-27(2)24-20-11-7-6-10-18(20)14-22(29-3)23(24)26-25(27)21-13-17-9-5-4-8-16(17)12-19(21)15-28-26/h4-15H,1-3H3
InChIKeySAXOQJFNPGUSAD-UHFFFAOYSA-N
XLogP6.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 157150942) is 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is COc1cc2ccccc2c2c1-c1ncc3cc4ccccc4cc3c1C2(C)C.
What is the InChIKey of 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is SAXOQJFNPGUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO/c1-27(2)24-20-11-7-6-10-18(20)14-22(29-3)23(24)26-25(27)21-13-17-9-5-4-8-16(17)12-19(21)15-28-26/h4-15H,1-3H3.
What are the key properties of 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 375.47 g/mol, XLogP of 6.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 157150942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).