(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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

C26H32N2O5 — CID 70220217

IUPAC(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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
SMILESCOc1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(N(C)C(=O)/C=C/c1ccoc1)C3
InChIInChI=1S/C26H32N2O5/c1-27-12-11-25-15-19(28(2)22(30)7-4-17-9-13-33-16-17)8-10-26(25,31)21(27)14-18-5-6-20(29)24(32-3)23(18)25/h4-7,9,13,16,19,21,29,31H,8,10-12,14-15H2,1-3H3/b7-4+/t19?,21-,25-,26-/m1/s1
InChIKeyXPNLUITUCMSZFM-HFADDBOOSA-N
MW452.55 g/mol
LogP2.95
Rot. Bonds4

About (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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

(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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 (PubChem CID 70220217) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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.

Molecular Properties

Compound Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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
PubChem CID70220217
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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
SMILESCOc1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(N(C)C(=O)/C=C/c1ccoc1)C3
InChIInChI=1S/C26H32N2O5/c1-27-12-11-25-15-19(28(2)22(30)7-4-17-9-13-33-16-17)8-10-26(25,31)21(27)14-18-5-6-20(29)24(32-3)23(18)25/h4-7,9,13,16,19,21,29,31H,8,10-12,14-15H2,1-3H3/b7-4+/t19?,21-,25-,26-/m1/s1
InChIKeyXPNLUITUCMSZFM-HFADDBOOSA-N
XLogP2.95
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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 with MolForge

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Related Compounds

(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
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220329
(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-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70219825
N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70218409
(Z)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-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 70220375
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-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 69023702
N-[(4R,4aS,7R,7aR,12bS)-3-butyl-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 91436155
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-ethyl-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;hydrochloride
CID 71517369
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 70221110
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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?
The IUPAC name of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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 70220217) is (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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.
What is the SMILES notation for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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?
The canonical SMILES for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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 is COc1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(N(C)C(=O)/C=C/c1ccoc1)C3.
What is the InChIKey of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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?
The InChIKey is XPNLUITUCMSZFM-HFADDBOOSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-27-12-11-25-15-19(28(2)22(30)7-4-17-9-13-33-16-17)8-10-26(25,31)21(27)14-18-5-6-20(29)24(32-3)23(18)25/h4-7,9,13,16,19,21,29,31H,8,10-12,14-15H2,1-3H3/b7-4+/t19?,21-,25-,26-/m1/s1.
What are the key properties of (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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?
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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 has a molecular weight of 452.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,9R,10S)-4,10-dihydroxy-3-methoxy-17-methyl-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 is sourced from PubChem (CID 70220217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).