prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C20H29N3O5 — CID 91190239

IUPACprop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCN)c(OC)cc2CN2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C20H29N3O5/c1-3-9-28-20(25)23-16-12-18(27-10-5-7-21)17(26-2)11-14(16)13-22-8-4-6-15(22)19(23)24/h3,11-12,15,19,24H,1,4-10,13,21H2,2H3/t15-,19-/m0/s1
InChIKeyNEUFTULXQNVUPG-KXBFYZLASA-N
MW391.47 g/mol
LogP1.85
Rot. Bonds7

About prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 91190239) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID91190239
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameprop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCN)c(OC)cc2CN2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C20H29N3O5/c1-3-9-28-20(25)23-16-12-18(27-10-5-7-21)17(26-2)11-14(16)13-22-8-4-6-15(22)19(23)24/h3,11-12,15,19,24H,1,4-10,13,21H2,2H3/t15-,19-/m0/s1
InChIKeyNEUFTULXQNVUPG-KXBFYZLASA-N
XLogP1.85
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 91190239) is prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCN)c(OC)cc2CN2CCC[C@H]2[C@@H]1O.
What is the InChIKey of prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is NEUFTULXQNVUPG-KXBFYZLASA-N. The full InChI is InChI=1S/C20H29N3O5/c1-3-9-28-20(25)23-16-12-18(27-10-5-7-21)17(26-2)11-14(16)13-22-8-4-6-15(22)19(23)24/h3,11-12,15,19,24H,1,4-10,13,21H2,2H3/t15-,19-/m0/s1.
What are the key properties of prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S,6aS)-3-(3-aminopropoxy)-6-hydroxy-2-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 91190239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).