(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid

C26H33FN2O4 — CID 143715160

IUPAC(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
SMILESCc1c(N2C[C@@H]3COCC[C@@]3(N)C2)ccc2c1C(CC[C@@H]1C[C@@H]1F)CC/C=C(/C(=O)O)C2=O
InChIInChI=1S/C26H33FN2O4/c1-15-22(29-12-18-13-33-10-9-26(18,28)14-29)8-7-19-23(15)16(5-6-17-11-21(17)27)3-2-4-20(24(19)30)25(31)32/h4,7-8,16-18,21H,2-3,5-6,9-14,28H2,1H3,(H,31,32)/b20-4+/t16?,17-,18-,21+,26-/m1/s1
InChIKeyJWOSMWPGEHHATC-IVJOWPBRSA-N
MW456.56 g/mol
LogP3.76
Rot. Bonds5

About (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid

(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid (PubChem CID 143715160) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid.

Molecular Properties

Compound Name(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
PubChem CID143715160
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
SMILESCc1c(N2C[C@@H]3COCC[C@@]3(N)C2)ccc2c1C(CC[C@@H]1C[C@@H]1F)CC/C=C(/C(=O)O)C2=O
InChIInChI=1S/C26H33FN2O4/c1-15-22(29-12-18-13-33-10-9-26(18,28)14-29)8-7-19-23(15)16(5-6-17-11-21(17)27)3-2-4-20(24(19)30)25(31)32/h4,7-8,16-18,21H,2-3,5-6,9-14,28H2,1H3,(H,31,32)/b20-4+/t16?,17-,18-,21+,26-/m1/s1
InChIKeyJWOSMWPGEHHATC-IVJOWPBRSA-N
XLogP3.76
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
The IUPAC name of (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid (CID 143715160) is (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid.
What is the SMILES notation for (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
The canonical SMILES for (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid is Cc1c(N2C[C@@H]3COCC[C@@]3(N)C2)ccc2c1C(CC[C@@H]1C[C@@H]1F)CC/C=C(/C(=O)O)C2=O.
What is the InChIKey of (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
The InChIKey is JWOSMWPGEHHATC-IVJOWPBRSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-15-22(29-12-18-13-33-10-9-26(18,28)14-29)8-7-19-23(15)16(5-6-17-11-21(17)27)3-2-4-20(24(19)30)25(31)32/h4,7-8,16-18,21H,2-3,5-6,9-14,28H2,1H3,(H,31,32)/b20-4+/t16?,17-,18-,21+,26-/m1/s1.
What are the key properties of (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?
(6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid has a molecular weight of 456.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[(3aS,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-10-[2-[(1R,2S)-2-fluorocyclopropyl]ethyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid is sourced from PubChem (CID 143715160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).