1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

C33H41N5O3 — CID 133072861

IUPAC1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2ccncc2)cc1CN(C)C
InChIInChI=1S/C33H41N5O3/c1-24(39)37-18-15-29-10-11-30(38(29)20-25-13-16-34-17-14-25)23-36(22-27-7-5-6-8-31(27)37)33(40)26-9-12-32(41-4)28(19-26)21-35(2)3/h5-9,12-14,16-17,19,29-30H,10-11,15,18,20-23H2,1-4H3/t29-,30+/m1/s1
InChIKeyJOBDDNQKHMZNKG-IHLOFXLRSA-N
MW555.72 g/mol
LogP4.58
Rot. Bonds6

About 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 133072861) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
PubChem CID133072861
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2ccncc2)cc1CN(C)C
InChIInChI=1S/C33H41N5O3/c1-24(39)37-18-15-29-10-11-30(38(29)20-25-13-16-34-17-14-25)23-36(22-27-7-5-6-8-31(27)37)33(40)26-9-12-32(41-4)28(19-26)21-35(2)3/h5-9,12-14,16-17,19,29-30H,10-11,15,18,20-23H2,1-4H3/t29-,30+/m1/s1
InChIKeyJOBDDNQKHMZNKG-IHLOFXLRSA-N
XLogP4.58
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone with MolForge

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Related Compounds

1-[(1S,14R)-3-[4-methoxy-3-(piperidin-1-ylmethyl)benzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 133073590
1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065953
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(6-methylpyridine-3-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066332
1-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 110071606
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133073435
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 133073395
1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066343
1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
CID 110071794
2-[2-[11-acetyl-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-oxoethoxy]acetic acid
CID 110071639
1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 155993451
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The IUPAC name of 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (CID 133072861) is 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.
What is the SMILES notation for 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The canonical SMILES for 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is COc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2ccncc2)cc1CN(C)C.
What is the InChIKey of 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
The InChIKey is JOBDDNQKHMZNKG-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-24(39)37-18-15-29-10-11-30(38(29)20-25-13-16-34-17-14-25)23-36(22-27-7-5-6-8-31(27)37)33(40)26-9-12-32(41-4)28(19-26)21-35(2)3/h5-9,12-14,16-17,19,29-30H,10-11,15,18,20-23H2,1-4H3/t29-,30+/m1/s1.
What are the key properties of 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?
1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 555.72 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 133072861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).