12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene

C28H25NO — CID 164815447

IUPAC12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene
SMILESCc1ccc2cnc3c(c2c1)C(C)(C)c1ccc(C(C)C)c2oc4cccc-3c4c12
InChIInChI=1S/C28H25NO/c1-15(2)18-11-12-21-24-23-19(7-6-8-22(23)30-27(18)24)26-25(28(21,4)5)20-13-16(3)9-10-17(20)14-29-26/h6-15H,1-5H3
InChIKeyHHAJABSFVIWOKX-UHFFFAOYSA-N
MW391.51 g/mol
LogP7.87
Rot. Bonds1

About 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene

12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene (PubChem CID 164815447) has the molecular formula C28H25NO and a molecular weight of 391.51 g/mol. Its IUPAC name is 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene.

Molecular Properties

Compound Name12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene
PubChem CID164815447
Molecular FormulaC28H25NO
Molecular Weight391.51 g/mol
Exact Mass391.19
IUPAC Name12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene
SMILESCc1ccc2cnc3c(c2c1)C(C)(C)c1ccc(C(C)C)c2oc4cccc-3c4c12
InChIInChI=1S/C28H25NO/c1-15(2)18-11-12-21-24-23-19(7-6-8-22(23)30-27(18)24)26-25(28(21,4)5)20-13-16(3)9-10-17(20)14-29-26/h6-15H,1-5H3
InChIKeyHHAJABSFVIWOKX-UHFFFAOYSA-N
XLogP7.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene with MolForge

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Related Compounds

20-(2,2-dimethylpropyl)-16,16-dimethyl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814946
trimethyl-(11,16,16-trimethyl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaen-20-yl)silane
CID 164814308
2,11,16,16-tetramethyl-20-(2-methylpropyl)-24-oxa-4-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1(23),2,4,6(15),7,9(14),10,12,17(22),18,20-undecaene
CID 164815337
10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
CID 164814685
16,16-dimethyl-24-selena-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814707
12,12-dimethyl-8-phenyl-3,18-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164748916
5-fluoro-1-(2-methyldibenzofuran-4-yl)-4-propan-2-ylisoquinoline
CID 170683645
4-methyl-5-propan-2-yl-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridine
CID 121343005
2-(8-methyldibenzofuran-4-yl)-5-propan-2-ylpyridine
CID 176637472
3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 58049992
16,16-dimethyl-24-oxa-7-aza-16-silahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaene
CID 164814323
CID 164815161
CID 164815161

Frequently Asked Questions

What is the IUPAC name of 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene?
The IUPAC name of 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene (CID 164815447) is 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene.
What is the SMILES notation for 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene?
The canonical SMILES for 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene is Cc1ccc2cnc3c(c2c1)C(C)(C)c1ccc(C(C)C)c2oc4cccc-3c4c12.
What is the InChIKey of 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene?
The InChIKey is HHAJABSFVIWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO/c1-15(2)18-11-12-21-24-23-19(7-6-8-22(23)30-27(18)24)26-25(28(21,4)5)20-13-16(3)9-10-17(20)14-29-26/h6-15H,1-5H3.
What are the key properties of 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene?
12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene has a molecular weight of 391.51 g/mol, XLogP of 7.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene is sourced from PubChem (CID 164815447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).