1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone

C19H26N2O3 — CID 110144168

IUPAC1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]21
InChIInChI=1S/C19H26N2O3/c1-19(2)13-10-14-16(8-9-21(14)17(22)11-20-3)23-18(13)12-6-4-5-7-15(12)24-19/h4-7,13-14,16,18,20H,8-11H2,1-3H3/t13-,14-,16-,18+/m1/s1
InChIKeyVCGYFHNSGCCSBM-SZXPJGKVSA-N
MW330.43 g/mol
LogP2.12
Rot. Bonds2

About 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone

1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone (PubChem CID 110144168) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
PubChem CID110144168
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]21
InChIInChI=1S/C19H26N2O3/c1-19(2)13-10-14-16(8-9-21(14)17(22)11-20-3)23-18(13)12-6-4-5-7-15(12)24-19/h4-7,13-14,16,18,20H,8-11H2,1-3H3/t13-,14-,16-,18+/m1/s1
InChIKeyVCGYFHNSGCCSBM-SZXPJGKVSA-N
XLogP2.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone (CID 110144168) is 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone is CNCC(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]21.
What is the InChIKey of 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone?
The InChIKey is VCGYFHNSGCCSBM-SZXPJGKVSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2)13-10-14-16(8-9-21(14)17(22)11-20-3)23-18(13)12-6-4-5-7-15(12)24-19/h4-7,13-14,16,18,20H,8-11H2,1-3H3/t13-,14-,16-,18+/m1/s1.
What are the key properties of 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone?
1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone has a molecular weight of 330.43 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 110144168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).