(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C21H29N3O — CID 110199306

IUPAC(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(Cc2cccc3[nH]ccc23)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H29N3O/c25-21-18-8-6-10-20(18)24(14-4-2-1-3-12-23-21)15-16-7-5-9-19-17(16)11-13-22-19/h5,7,9,11,13,18,20,22H,1-4,6,8,10,12,14-15H2,(H,23,25)/t18-,20+/m1/s1
InChIKeyGQBZEKGNTOUPEQ-QUCCMNQESA-N
MW339.48 g/mol
LogP3.83
Rot. Bonds2

About (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199306) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199306
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(Cc2cccc3[nH]ccc23)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H29N3O/c25-21-18-8-6-10-20(18)24(14-4-2-1-3-12-23-21)15-16-7-5-9-19-17(16)11-13-22-19/h5,7,9,11,13,18,20,22H,1-4,6,8,10,12,14-15H2,(H,23,25)/t18-,20+/m1/s1
InChIKeyGQBZEKGNTOUPEQ-QUCCMNQESA-N
XLogP3.83
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199306) is (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(Cc2cccc3[nH]ccc23)[C@H]2CCC[C@@H]12.
What is the InChIKey of (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is GQBZEKGNTOUPEQ-QUCCMNQESA-N. The full InChI is InChI=1S/C21H29N3O/c25-21-18-8-6-10-20(18)24(14-4-2-1-3-12-23-21)15-16-7-5-9-19-17(16)11-13-22-19/h5,7,9,11,13,18,20,22H,1-4,6,8,10,12,14-15H2,(H,23,25)/t18-,20+/m1/s1.
What are the key properties of (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 339.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).