1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one

C27H27N3O2S — CID 58078561

IUPAC1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
SMILESC[C@@H]1CCN(C(=O)CCc2ccc(-c3cccs3)o2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C27H27N3O2S/c1-18-11-13-29(26(31)10-8-20-7-9-24(32-20)25-6-3-15-33-25)17-23(18)30-14-12-19-16-28-22-5-2-4-21(22)27(19)30/h2-4,6-7,9,12,14-16,18,23H,5,8,10-11,13,17H2,1H3/t18-,23+/m1/s1
InChIKeyOQKBCHQXTHWNJX-JPYJTQIMSA-N
MW457.60 g/mol
LogP5.97
Rot. Bonds5

About 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one (PubChem CID 58078561) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
PubChem CID58078561
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
SMILESC[C@@H]1CCN(C(=O)CCc2ccc(-c3cccs3)o2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C27H27N3O2S/c1-18-11-13-29(26(31)10-8-20-7-9-24(32-20)25-6-3-15-33-25)17-23(18)30-14-12-19-16-28-22-5-2-4-21(22)27(19)30/h2-4,6-7,9,12,14-16,18,23H,5,8,10-11,13,17H2,1H3/t18-,23+/m1/s1
InChIKeyOQKBCHQXTHWNJX-JPYJTQIMSA-N
XLogP5.97
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one with MolForge

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Related Compounds

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CID 44423836
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1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474924
(1-methylindol-3-yl)-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 60168243
1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione
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CID 60168417
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CID 158860920
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N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-methylsulfanylfuro[3,2-c]pyridine-6-carboxamide
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1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 58078657
8-(5-Dibenzofuran-2-ylthiophen-3-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58501562

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one (CID 58078561) is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one is C[C@@H]1CCN(C(=O)CCc2ccc(-c3cccs3)o2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3.
What is the InChIKey of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The InChIKey is OQKBCHQXTHWNJX-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-11-13-29(26(31)10-8-20-7-9-24(32-20)25-6-3-15-33-25)17-23(18)30-14-12-19-16-28-22-5-2-4-21(22)27(19)30/h2-4,6-7,9,12,14-16,18,23H,5,8,10-11,13,17H2,1H3/t18-,23+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one has a molecular weight of 457.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one is sourced from PubChem (CID 58078561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).