(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H27N3O2 — CID 125430728

IUPAC(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CCCn1cccc1)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C19H27N3O2/c23-18(7-4-10-20-8-1-2-9-20)21-12-15-11-16(14-21)17-5-3-6-19(24)22(17)13-15/h1-2,8-9,15-17H,3-7,10-14H2/t15-,16+,17-/m1/s1
InChIKeyYANFSWMRNDROCM-IXDOHACOSA-N
MW329.44 g/mol
LogP2.13
Rot. Bonds4

About (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 125430728) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID125430728
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CCCn1cccc1)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C19H27N3O2/c23-18(7-4-10-20-8-1-2-9-20)21-12-15-11-16(14-21)17-5-3-6-19(24)22(17)13-15/h1-2,8-9,15-17H,3-7,10-14H2/t15-,16+,17-/m1/s1
InChIKeyYANFSWMRNDROCM-IXDOHACOSA-N
XLogP2.13
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195007
(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194934
(1R,2R,9R)-11-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195029
(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125429068
(1R,2R,9R)-11-[2-(3-fluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194942
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153198
(1R,2R,9R)-11-(2-ethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194930
(1R,2R,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110194945
(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804351
(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 125429662

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 125430728) is (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(CCCn1cccc1)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is YANFSWMRNDROCM-IXDOHACOSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(7-4-10-20-8-1-2-9-20)21-12-15-11-16(14-21)17-5-3-6-19(24)22(17)13-15/h1-2,8-9,15-17H,3-7,10-14H2/t15-,16+,17-/m1/s1.
What are the key properties of (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 329.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 125430728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).