(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

C24H32N4O — CID 110071900

IUPAC(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1
InChIInChI=1S/C24H32N4O/c1-17(2)28-21-10-11-22(28)16-27(24(29)19-9-8-18(3)26-14-19)15-20-6-4-5-7-23(20)25-13-12-21/h4-9,14,17,21-22,25H,10-13,15-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyNYWPHNDYMRBACJ-YADHBBJMSA-N
MW392.55 g/mol
LogP4.09
Rot. Bonds2

About (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (PubChem CID 110071900) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
PubChem CID110071900
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1
InChIInChI=1S/C24H32N4O/c1-17(2)28-21-10-11-22(28)16-27(24(29)19-9-8-18(3)26-14-19)15-20-6-4-5-7-23(20)25-13-12-21/h4-9,14,17,21-22,25H,10-13,15-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyNYWPHNDYMRBACJ-YADHBBJMSA-N
XLogP4.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone with MolForge

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Related Compounds

(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071903
[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071916
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
(3-fluorophenyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071915
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069815
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
CID 110075347
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-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
CID 133073864

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The IUPAC name of (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (CID 110071900) is (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The canonical SMILES for (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is Cc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The InChIKey is NYWPHNDYMRBACJ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H32N4O/c1-17(2)28-21-10-11-22(28)16-27(24(29)19-9-8-18(3)26-14-19)15-20-6-4-5-7-23(20)25-13-12-21/h4-9,14,17,21-22,25H,10-13,15-16H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone has a molecular weight of 392.55 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is sourced from PubChem (CID 110071900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).