(3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione

C24H32N4O2S — CID 92590981

IUPAC(3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione
SMILESCCN(CC)CCN1C(=O)[C@@H]2CN(Cc3ccsc3)C[C@]2(C)NC(=O)c2ccccc21
InChIInChI=1S/C24H32N4O2S/c1-4-26(5-2)11-12-28-21-9-7-6-8-19(21)22(29)25-24(3)17-27(15-20(24)23(28)30)14-18-10-13-31-16-18/h6-10,13,16,20H,4-5,11-12,14-15,17H2,1-3H3,(H,25,29)/t20-,24-/m0/s1
InChIKeyOGXKAQLVFUZXQY-RDPSFJRHSA-N
MW440.61 g/mol
LogP3.06
Rot. Bonds7

About (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione

(3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione (PubChem CID 92590981) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione.

Molecular Properties

Compound Name(3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione
PubChem CID92590981
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name(3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione
SMILESCCN(CC)CCN1C(=O)[C@@H]2CN(Cc3ccsc3)C[C@]2(C)NC(=O)c2ccccc21
InChIInChI=1S/C24H32N4O2S/c1-4-26(5-2)11-12-28-21-9-7-6-8-19(21)22(29)25-24(3)17-27(15-20(24)23(28)30)14-18-10-13-31-16-18/h6-10,13,16,20H,4-5,11-12,14-15,17H2,1-3H3,(H,25,29)/t20-,24-/m0/s1
InChIKeyOGXKAQLVFUZXQY-RDPSFJRHSA-N
XLogP3.06
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione?
The IUPAC name of (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione (CID 92590981) is (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione.
What is the SMILES notation for (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione?
The canonical SMILES for (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione is CCN(CC)CCN1C(=O)[C@@H]2CN(Cc3ccsc3)C[C@]2(C)NC(=O)c2ccccc21.
What is the InChIKey of (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione?
The InChIKey is OGXKAQLVFUZXQY-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-26(5-2)11-12-28-21-9-7-6-8-19(21)22(29)25-24(3)17-27(15-20(24)23(28)30)14-18-10-13-31-16-18/h6-10,13,16,20H,4-5,11-12,14-15,17H2,1-3H3,(H,25,29)/t20-,24-/m0/s1.
What are the key properties of (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione?
(3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione has a molecular weight of 440.61 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aR)-10-[2-(diethylamino)ethyl]-3a-methyl-2-(thiophen-3-ylmethyl)-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocine-5,11-dione is sourced from PubChem (CID 92590981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).