(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene

C22H20N2 — CID 102058604

IUPAC(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene
SMILESCn1c2c(c3ccccc31)[C@H]1Cc3c(c4ccccc4n3C)[C@H]1C2
InChIInChI=1S/C22H20N2/c1-23-17-9-5-3-7-13(17)21-16-12-20-22(15(16)11-19(21)23)14-8-4-6-10-18(14)24(20)2/h3-10,15-16H,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyRXFDXVFLWVVRNA-HOTGVXAUSA-N
MW312.42 g/mol
LogP4.65
Rot. Bonds

About (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene

(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene (PubChem CID 102058604) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene.

Molecular Properties

Compound Name(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene
PubChem CID102058604
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene
SMILESCn1c2c(c3ccccc31)[C@H]1Cc3c(c4ccccc4n3C)[C@H]1C2
InChIInChI=1S/C22H20N2/c1-23-17-9-5-3-7-13(17)21-16-12-20-22(15(16)11-19(21)23)14-8-4-6-10-18(14)24(20)2/h3-10,15-16H,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyRXFDXVFLWVVRNA-HOTGVXAUSA-N
XLogP4.65
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene?
The IUPAC name of (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene (CID 102058604) is (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene.
What is the SMILES notation for (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene?
The canonical SMILES for (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene is Cn1c2c(c3ccccc31)[C@H]1Cc3c(c4ccccc4n3C)[C@H]1C2.
What is the InChIKey of (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene?
The InChIKey is RXFDXVFLWVVRNA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H20N2/c1-23-17-9-5-3-7-13(17)21-16-12-20-22(15(16)11-19(21)23)14-8-4-6-10-18(14)24(20)2/h3-10,15-16H,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene?
(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene has a molecular weight of 312.42 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene is sourced from PubChem (CID 102058604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).