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

C36H45N5O3 — CID 133073590

IUPAC1-[(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
SMILESCOc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2ccncc2)cc1CN1CCCCC1
InChIInChI=1S/C36H45N5O3/c1-27(42)40-21-16-32-11-12-33(41(32)23-28-14-17-37-18-15-28)26-39(25-30-8-4-5-9-34(30)40)36(43)29-10-13-35(44-2)31(22-29)24-38-19-6-3-7-20-38/h4-5,8-10,13-15,17-18,22,32-33H,3,6-7,11-12,16,19-21,23-26H2,1-2H3/t32-,33+/m1/s1
InChIKeyRBZHRWYMRRFDJD-SAIUNTKASA-N
MW595.79 g/mol
LogP5.51
Rot. Bonds6

About 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

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 (PubChem CID 133073590) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID133073590
Molecular FormulaC36H45N5O3
Molecular Weight595.79 g/mol
Exact Mass595.35
IUPAC Name1-[(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
SMILESCOc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2ccncc2)cc1CN1CCCCC1
InChIInChI=1S/C36H45N5O3/c1-27(42)40-21-16-32-11-12-33(41(32)23-28-14-17-37-18-15-28)26-39(25-30-8-4-5-9-34(30)40)36(43)29-10-13-35(44-2)31(22-29)24-38-19-6-3-7-20-38/h4-5,8-10,13-15,17-18,22,32-33H,3,6-7,11-12,16,19-21,23-26H2,1-2H3/t32-,33+/m1/s1
InChIKeyRBZHRWYMRRFDJD-SAIUNTKASA-N
XLogP5.51
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[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)-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-[(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-fluorophenoxy)propan-1-one
CID 110075249
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-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065957
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2ccncc2)cc1CN1CCCCC1.
What is the InChIKey of 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?
The InChIKey is RBZHRWYMRRFDJD-SAIUNTKASA-N. The full InChI is InChI=1S/C36H45N5O3/c1-27(42)40-21-16-32-11-12-33(41(32)23-28-14-17-37-18-15-28)26-39(25-30-8-4-5-9-34(30)40)36(43)29-10-13-35(44-2)31(22-29)24-38-19-6-3-7-20-38/h4-5,8-10,13-15,17-18,22,32-33H,3,6-7,11-12,16,19-21,23-26H2,1-2H3/t32-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 595.79 g/mol, XLogP of 5.51, 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-[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 is sourced from PubChem (CID 133073590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).