(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

C28H34N2O3 — CID 71459557

IUPAC(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C28H34N2O3/c1-29(26(31)9-8-21-11-15-33-19-21)23-10-12-28(32)25-16-22-4-2-3-5-24(22)27(28,17-23)13-14-30(25)18-20-6-7-20/h2-5,8-9,11,15,19-20,23,25,32H,6-7,10,12-14,16-18H2,1H3/b9-8+/t23-,25+,27+,28+/m0/s1
InChIKeyRGBCNQQYTIOMTP-GTUZIGPTSA-N
MW446.59 g/mol
LogP4.01
Rot. Bonds5

About (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (PubChem CID 71459557) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
PubChem CID71459557
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C28H34N2O3/c1-29(26(31)9-8-21-11-15-33-19-21)23-10-12-28(32)25-16-22-4-2-3-5-24(22)27(28,17-23)13-14-30(25)18-20-6-7-20/h2-5,8-9,11,15,19-20,23,25,32H,6-7,10,12-14,16-18H2,1H3/b9-8+/t23-,25+,27+,28+/m0/s1
InChIKeyRGBCNQQYTIOMTP-GTUZIGPTSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-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-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (CID 71459557) is (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The InChIKey is RGBCNQQYTIOMTP-GTUZIGPTSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-29(26(31)9-8-21-11-15-33-19-21)23-10-12-28(32)25-16-22-4-2-3-5-24(22)27(28,17-23)13-14-30(25)18-20-6-7-20/h2-5,8-9,11,15,19-20,23,25,32H,6-7,10,12-14,16-18H2,1H3/b9-8+/t23-,25+,27+,28+/m0/s1.
What are the key properties of (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide has a molecular weight of 446.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 71459557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).