6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

C31H31N3O2 — CID 177270792

IUPAC6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C31H31N3O2/c1-17-16-32-23(13-18(17)15-30(2,3)4)19-9-8-10-20-26-25(35-28(19)20)14-21-22(33-26)11-12-24-27(21)34-29(36-24)31(5,6)7/h8-14,16H,15H2,1-7H3/i1D3,15D2
InChIKeyZBCINAMHACNYEG-GJZIZAJSSA-N
MW482.64 g/mol
LogP8.53
Rot. Bonds3

About 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (PubChem CID 177270792) has the molecular formula C31H31N3O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
PubChem CID177270792
Molecular FormulaC31H31N3O2
Molecular Weight482.64 g/mol
Exact Mass482.27
IUPAC Name6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C31H31N3O2/c1-17-16-32-23(13-18(17)15-30(2,3)4)19-9-8-10-20-26-25(35-28(19)20)14-21-22(33-26)11-12-24-27(21)34-29(36-24)31(5,6)7/h8-14,16H,15H2,1-7H3/i1D3,15D2
InChIKeyZBCINAMHACNYEG-GJZIZAJSSA-N
XLogP8.53
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153428694
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 162710412
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
CID 172542664
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole
CID 176802747
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 176583946
8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827971

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
The IUPAC name of 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (CID 177270792) is 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.
What is the SMILES notation for 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
The canonical SMILES for 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)cc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
The InChIKey is ZBCINAMHACNYEG-GJZIZAJSSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-17-16-32-23(13-18(17)15-30(2,3)4)19-9-8-10-20-26-25(35-28(19)20)14-21-22(33-26)11-12-24-27(21)34-29(36-24)31(5,6)7/h8-14,16H,15H2,1-7H3/i1D3,15D2.
What are the key properties of 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?
6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene has a molecular weight of 482.64 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 177270792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).