(E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

C28H34N2O3 — CID 57404412

IUPAC(E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIInChI=1S/C28H34N2O3/c1-29(26(32)7-4-21-9-13-33-18-21)23-8-10-27-15-22-5-6-24(31)14-25(22)28(27,16-23)11-12-30(19-27)17-20-2-3-20/h4-7,9,13-14,18,20,23,31H,2-3,8,10-12,15-17,19H2,1H3/b7-4+/t23-,27?,28?/m1/s1
InChIKeyMLGNFOAOQAXJRD-OOBTWGJASA-N
MW446.59 g/mol
LogP4.61
Rot. Bonds5

About (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

(E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (PubChem CID 57404412) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
PubChem CID57404412
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIInChI=1S/C28H34N2O3/c1-29(26(32)7-4-21-9-13-33-18-21)23-8-10-27-15-22-5-6-24(31)14-25(22)28(27,16-23)11-12-30(19-27)17-20-2-3-20/h4-7,9,13-14,18,20,23,31H,2-3,8,10-12,15-17,19H2,1H3/b7-4+/t23-,27?,28?/m1/s1
InChIKeyMLGNFOAOQAXJRD-OOBTWGJASA-N
XLogP4.61
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (CID 57404412) is (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1.
What is the InChIKey of (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The InChIKey is MLGNFOAOQAXJRD-OOBTWGJASA-N. The full InChI is InChI=1S/C28H34N2O3/c1-29(26(32)7-4-21-9-13-33-18-21)23-8-10-27-15-22-5-6-24(31)14-25(22)28(27,16-23)11-12-30(19-27)17-20-2-3-20/h4-7,9,13-14,18,20,23,31H,2-3,8,10-12,15-17,19H2,1H3/b7-4+/t23-,27?,28?/m1/s1.
What are the key properties of (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
(E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide has a molecular weight of 446.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(15R)-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 57404412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).