18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C29H31NO — CID 170658439

IUPAC18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILES[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Oc1c-2cc2ccccc2c1CC(C)(C)C
InChIInChI=1S/C29H31NO/c1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26/h7-15H,16-17H2,1-6H3/i11D,12D
InChIKeyMJZSIVNNZJASBX-USUSYXOVSA-N
MW411.59 g/mol
LogP8.34
Rot. Bonds2

About 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 170658439) has the molecular formula C29H31NO and a molecular weight of 411.59 g/mol. Its IUPAC name is 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

Compound Name18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
PubChem CID170658439
Molecular FormulaC29H31NO
Molecular Weight411.59 g/mol
Exact Mass411.25
IUPAC Name18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILES[2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Oc1c-2cc2ccccc2c1CC(C)(C)C
InChIInChI=1S/C29H31NO/c1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26/h7-15H,16-17H2,1-6H3/i11D,12D
InChIKeyMJZSIVNNZJASBX-USUSYXOVSA-N
XLogP8.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene with MolForge

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Related Compounds

19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 170658568
[15-(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-yl]methyl-trimethylgermane
CID 176606976
[10-(2,2-dimethylpropyl)-15-methyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]-trimethylgermane
CID 176607021
14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422
CID 174064740
CID 174064740
10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 176851432
17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 176812249
10,15-bis(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053129
18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166496801
4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene
CID 170658776
10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168733119
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164748209

Frequently Asked Questions

What is the IUPAC name of 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The IUPAC name of 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 170658439) is 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.
What is the SMILES notation for 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The canonical SMILES for 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is [2H]c1nc2c3c(cc(CC(C)(C)C)cc3c1[2H])Oc1c-2cc2ccccc2c1CC(C)(C)C.
What is the InChIKey of 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The InChIKey is MJZSIVNNZJASBX-USUSYXOVSA-N. The full InChI is InChI=1S/C29H31NO/c1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26/h7-15H,16-17H2,1-6H3/i11D,12D.
What are the key properties of 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 411.59 g/mol, XLogP of 8.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 170658439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).