28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C33H27NO — CID 162454692

IUPAC28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3ccc4c5ccc6ccccc6c5oc4c3c2c1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C33H27NO/c1-19-18-34-30-24-12-8-7-11-22(24)23-15-16-26-25-14-13-20-9-5-6-10-21(20)31(25)35-32(26)29(23)28(30)27(19)17-33(2,3)4/h5-16,18H,17H2,1-4H3/i1D3,17D2
InChIKeyJGWUSAMBAQEJBG-BUCZDDCBSA-N
MW458.62 g/mol
LogP9.49
Rot. Bonds2

About 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 162454692) has the molecular formula C33H27NO and a molecular weight of 458.62 g/mol. Its IUPAC name is 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
PubChem CID162454692
Molecular FormulaC33H27NO
Molecular Weight458.62 g/mol
Exact Mass458.24
IUPAC Name28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3ccc4c5ccc6ccccc6c5oc4c3c2c1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C33H27NO/c1-19-18-34-30-24-12-8-7-11-22(24)23-15-16-26-25-14-13-20-9-5-6-10-21(20)31(25)35-32(26)29(23)28(30)27(19)17-33(2,3)4/h5-16,18H,17H2,1-4H3/i1D3,17D2
InChIKeyJGWUSAMBAQEJBG-BUCZDDCBSA-N
XLogP9.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

CID 162454706
CID 162454706
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
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
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
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
CID 162454678
CID 162454678
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
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-(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

Frequently Asked Questions

What is the IUPAC name of 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 162454692) is 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is [2H]C([2H])([2H])c1cnc2c3ccccc3c3ccc4c5ccc6ccccc6c5oc4c3c2c1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The InChIKey is JGWUSAMBAQEJBG-BUCZDDCBSA-N. The full InChI is InChI=1S/C33H27NO/c1-19-18-34-30-24-12-8-7-11-22(24)23-15-16-26-25-14-13-20-9-5-6-10-21(20)31(25)35-32(26)29(23)28(30)27(19)17-33(2,3)4/h5-16,18H,17H2,1-4H3/i1D3,17D2.
What are the key properties of 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 458.62 g/mol, XLogP of 9.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 162454692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).