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

C20H29N3O2S — CID 125429068

IUPAC(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCSCC[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2)n1cccc1
InChIInChI=1S/C20H29N3O2S/c1-26-10-7-18(21-8-2-3-9-21)20(25)22-12-15-11-16(14-22)17-5-4-6-19(24)23(17)13-15/h2-3,8-9,15-18H,4-7,10-14H2,1H3/t15-,16+,17-,18+/m1/s1
InChIKeyJTNYRPCTEIOVMA-XDNAFOTISA-N
MW375.54 g/mol
LogP2.64
Rot. Bonds5

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

(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 125429068) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID125429068
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCSCC[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2)n1cccc1
InChIInChI=1S/C20H29N3O2S/c1-26-10-7-18(21-8-2-3-9-21)20(25)22-12-15-11-16(14-22)17-5-4-6-19(24)23(17)13-15/h2-3,8-9,15-18H,4-7,10-14H2,1H3/t15-,16+,17-,18+/m1/s1
InChIKeyJTNYRPCTEIOVMA-XDNAFOTISA-N
XLogP2.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 125429068) is (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CSCC[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2)n1cccc1.
What is the InChIKey of (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is JTNYRPCTEIOVMA-XDNAFOTISA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-26-10-7-18(21-8-2-3-9-21)20(25)22-12-15-11-16(14-22)17-5-4-6-19(24)23(17)13-15/h2-3,8-9,15-18H,4-7,10-14H2,1H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 375.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 125429068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).