(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

C30H36N2O3 — CID 122188810

IUPAC(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIInChI=1S/C30H36N2O3/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29/h4-5,7,9-10,13-14,19-20,23,26-27,33H,2-3,6,8,11-12,15-18H2,1H3/b9-4+/t23-,26+,27+,29-,30-/m1/s1
InChIKeyRLJQTVVIQLKSEW-YTXUYJHHSA-N
MW472.63 g/mol
LogP4.99
Rot. Bonds5

About (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (PubChem CID 122188810) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
PubChem CID122188810
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIInChI=1S/C30H36N2O3/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29/h4-5,7,9-10,13-14,19-20,23,26-27,33H,2-3,6,8,11-12,15-18H2,1H3/b9-4+/t23-,26+,27+,29-,30-/m1/s1
InChIKeyRLJQTVVIQLKSEW-YTXUYJHHSA-N
XLogP4.99
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.99
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,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[(1R,9R,11S,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5,12-tetraen-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride
CID 122188793
N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 122188875
(E)-N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 71459556
N-[(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 123459777
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 124671146
(E)-N-[(1R,4R,9R,10S,13R)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 71461232
(E)-N-[(4S,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 59934018
(Z)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide
CID 169436790
(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one
CID 71530289
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide;hydrochloride
CID 71750902
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70340714
(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 169210151

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (CID 122188810) is (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.
What is the InChIKey of (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The InChIKey is RLJQTVVIQLKSEW-YTXUYJHHSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29/h4-5,7,9-10,13-14,19-20,23,26-27,33H,2-3,6,8,11-12,15-18H2,1H3/b9-4+/t23-,26+,27+,29-,30-/m1/s1.
What are the key properties of (E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
(E)-N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide has a molecular weight of 472.63 g/mol, XLogP of 4.99, 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,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 122188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).