(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H21N3O7 — CID 27528918

IUPAC(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC/C(=N\NC(=O)c1ccco1)c1cc2c(cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O)OCO2
InChIInChI=1S/C22H21N3O7/c1-12(24-25-21(27)17-7-4-8-30-17)15-9-18-19(32-11-31-18)10-16(15)23-20(26)13-5-2-3-6-14(13)22(28)29/h2-4,7-10,13-14H,5-6,11H2,1H3,(H,23,26)(H,25,27)(H,28,29)/b24-12+/t13-,14+/m0/s1
InChIKeyMJYYRKOJVJQPCY-QYMMWASNSA-N
MW439.42 g/mol
LogP2.77
Rot. Bonds6

About (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 27528918) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID27528918
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC/C(=N\NC(=O)c1ccco1)c1cc2c(cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O)OCO2
InChIInChI=1S/C22H21N3O7/c1-12(24-25-21(27)17-7-4-8-30-17)15-9-18-19(32-11-31-18)10-16(15)23-20(26)13-5-2-3-6-14(13)22(28)29/h2-4,7-10,13-14H,5-6,11H2,1H3,(H,23,26)(H,25,27)(H,28,29)/b24-12+/t13-,14+/m0/s1
InChIKeyMJYYRKOJVJQPCY-QYMMWASNSA-N
XLogP2.77
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 27528918) is (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C/C(=N\NC(=O)c1ccco1)c1cc2c(cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O)OCO2.
What is the InChIKey of (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MJYYRKOJVJQPCY-QYMMWASNSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-12(24-25-21(27)17-7-4-8-30-17)15-9-18-19(32-11-31-18)10-16(15)23-20(26)13-5-2-3-6-14(13)22(28)29/h2-4,7-10,13-14H,5-6,11H2,1H3,(H,23,26)(H,25,27)(H,28,29)/b24-12+/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27528918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).