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

C25H30N2O3 — CID 123459777

IUPACN-[(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
SMILESCN(C(=O)C=Cc1ccoc1)[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C25H30N2O3/c1-25-10-11-27(15-17-3-4-17)22(13-19-6-7-20(28)14-21(19)25)24(25)26(2)23(29)8-5-18-9-12-30-16-18/h5-9,12,14,16-17,22,24,28H,3-4,10-11,13,15H2,1-2H3/t22?,24-,25+/m0/s1
InChIKeyWDGTTYPSOBSCNK-OELIULCZSA-N
MW406.53 g/mol
LogP3.82
Rot. Bonds5

About 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

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 (PubChem CID 123459777) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID123459777
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[(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
SMILESCN(C(=O)C=Cc1ccoc1)[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C25H30N2O3/c1-25-10-11-27(15-17-3-4-17)22(13-19-6-7-20(28)14-21(19)25)24(25)26(2)23(29)8-5-18-9-12-30-16-18/h5-9,12,14,16-17,22,24,28H,3-4,10-11,13,15H2,1-2H3/t22?,24-,25+/m0/s1
InChIKeyWDGTTYPSOBSCNK-OELIULCZSA-N
XLogP3.82
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 123641580
(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
(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
(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
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
N-[10-(cyclopropylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 123972384
N-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
(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-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-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;hydrochloride
CID 67802328
4-[[[(1R,13S)-10-(cyclopropylmethyl)-1,4-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylcarbamoyl]amino]benzamide
CID 90148818
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)C=Cc1ccoc1)[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of 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?
The InChIKey is WDGTTYPSOBSCNK-OELIULCZSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25-10-11-27(15-17-3-4-17)22(13-19-6-7-20(28)14-21(19)25)24(25)26(2)23(29)8-5-18-9-12-30-16-18/h5-9,12,14,16-17,22,24,28H,3-4,10-11,13,15H2,1-2H3/t22?,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123459777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).