[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

C27H41N5O2 — CID 133073884

IUPAC[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCc1onc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)c1CN(C)C
InChIInChI=1S/C27H41N5O2/c1-19(2)13-15-32-22-10-11-23(32)17-31(16-21-8-6-7-9-25(21)28-14-12-22)27(33)26-24(18-30(4)5)20(3)34-29-26/h6-9,19,22-23,28H,10-18H2,1-5H3/t22-,23+/m1/s1
InChIKeyRJHSHSRUZVUSNX-PKTZIBPZSA-N
MW467.66 g/mol
LogP4.38
Rot. Bonds6

About [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (PubChem CID 133073884) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
PubChem CID133073884
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Name[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCc1onc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)c1CN(C)C
InChIInChI=1S/C27H41N5O2/c1-19(2)13-15-32-22-10-11-23(32)17-31(16-21-8-6-7-9-25(21)28-14-12-22)27(33)26-24(18-30(4)5)20(3)34-29-26/h6-9,19,22-23,28H,10-18H2,1-5H3/t22-,23+/m1/s1
InChIKeyRJHSHSRUZVUSNX-PKTZIBPZSA-N
XLogP4.38
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The IUPAC name of [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (CID 133073884) is [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is Cc1onc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)c1CN(C)C.
What is the InChIKey of [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The InChIKey is RJHSHSRUZVUSNX-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-19(2)13-15-32-22-10-11-23(32)17-31(16-21-8-6-7-9-25(21)28-14-12-22)27(33)26-24(18-30(4)5)20(3)34-29-26/h6-9,19,22-23,28H,10-18H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone has a molecular weight of 467.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is sourced from PubChem (CID 133073884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).