10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C22H22N2 — CID 140855336

IUPAC10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILES[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/C22H22N2/c1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3/h6-12H,1-5H3/i12D
InChIKeyNDLGONNARXVSPV-UQBWLURTSA-N
MW315.44 g/mol
LogP5.52
Rot. Bonds

About 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 140855336) has the molecular formula C22H22N2 and a molecular weight of 315.44 g/mol. Its IUPAC name is 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID140855336
Molecular FormulaC22H22N2
Molecular Weight315.44 g/mol
Exact Mass315.18
IUPAC Name10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILES[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/C22H22N2/c1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3/h6-12H,1-5H3/i12D
InChIKeyNDLGONNARXVSPV-UQBWLURTSA-N
XLogP5.52
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Related Compounds

10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 140855449
10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 159384942
12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene
CID 140855399
3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 159202397
10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118933114
5,8-dimethylimidazo[1,2-f]phenanthridine
CID 58162818
17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118933081
CID 156667274
CID 156667274
6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 161376676
17-methyl-12,13-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118933072
10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 118933036
11-methyl-20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8(23),9,11,13,15,17,19-octaene
CID 118933075

Frequently Asked Questions

What is the IUPAC name of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 140855336) is 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is [2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4(C)C.
What is the InChIKey of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is NDLGONNARXVSPV-UQBWLURTSA-N. The full InChI is InChI=1S/C22H22N2/c1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3/h6-12H,1-5H3/i12D.
What are the key properties of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 315.44 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 140855336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).