13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one

C30H21N3O2 — CID 142384476

IUPAC13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one
SMILESC=C1c2ccccc2N(O)c2c1c1c(c3c2c(=O)c2ccccc2n3C)C(=C)c2ccccc2N1
InChIInChI=1S/C30H21N3O2/c1-16-18-10-4-7-13-21(18)31-27-24(16)28-26(30(34)20-12-6-8-14-22(20)32(28)3)29-25(27)17(2)19-11-5-9-15-23(19)33(29)35/h4-15,31,35H,1-2H2,3H3
InChIKeyAAZPFONXNKRYRU-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.71
Rot. Bonds

About 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one

13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one (PubChem CID 142384476) has the molecular formula C30H21N3O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one.

Molecular Properties

Compound Name13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one
PubChem CID142384476
Molecular FormulaC30H21N3O2
Molecular Weight455.52 g/mol
Exact Mass455.16
IUPAC Name13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one
SMILESC=C1c2ccccc2N(O)c2c1c1c(c3c2c(=O)c2ccccc2n3C)C(=C)c2ccccc2N1
InChIInChI=1S/C30H21N3O2/c1-16-18-10-4-7-13-21(18)31-27-24(16)28-26(30(34)20-12-6-8-14-22(20)32(28)3)29-25(27)17(2)19-11-5-9-15-23(19)33(29)35/h4-15,31,35H,1-2H2,3H3
InChIKeyAAZPFONXNKRYRU-UHFFFAOYSA-N
XLogP6.71
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one?
The IUPAC name of 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one (CID 142384476) is 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one.
What is the SMILES notation for 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one?
The canonical SMILES for 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one is C=C1c2ccccc2N(O)c2c1c1c(c3c2c(=O)c2ccccc2n3C)C(=C)c2ccccc2N1.
What is the InChIKey of 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one?
The InChIKey is AAZPFONXNKRYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O2/c1-16-18-10-4-7-13-21(18)31-27-24(16)28-26(30(34)20-12-6-8-14-22(20)32(28)3)29-25(27)17(2)19-11-5-9-15-23(19)33(29)35/h4-15,31,35H,1-2H2,3H3.
What are the key properties of 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one?
13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one has a molecular weight of 455.52 g/mol, XLogP of 6.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-3-methyl-20,30-dimethylidene-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4,6,8,12(21),14,16,18,24,26,28-dodecaen-10-one is sourced from PubChem (CID 142384476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).