N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide

C27H32N2O4 — CID 154200812

IUPACN-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c(ccc(O)c5O)[C@@]3(CCN4)C2)cc1
InChIInChI=1S/C27H32N2O4/c1-29(25(31)12-5-17-3-7-19(33-2)8-4-17)18-6-9-22-23-15-20-21(10-11-24(30)26(20)32)27(22,16-18)13-14-28-23/h3-5,7-8,10-12,18,22-23,28,30,32H,6,9,13-16H2,1-2H3/t18-,22-,23+,27+/m0/s1
InChIKeyCQUWSAMZZXOYRN-PQRZKXTNSA-N
MW448.56 g/mol
LogP3.60
Rot. Bonds4

About N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide

N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide (PubChem CID 154200812) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
PubChem CID154200812
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC NameN-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c(ccc(O)c5O)[C@@]3(CCN4)C2)cc1
InChIInChI=1S/C27H32N2O4/c1-29(25(31)12-5-17-3-7-19(33-2)8-4-17)18-6-9-22-23-15-20-21(10-11-24(30)26(20)32)27(22,16-18)13-14-28-23/h3-5,7-8,10-12,18,22-23,28,30,32H,6,9,13-16H2,1-2H3/t18-,22-,23+,27+/m0/s1
InChIKeyCQUWSAMZZXOYRN-PQRZKXTNSA-N
XLogP3.60
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547
N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 4923225
N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 90911678
(E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70341202
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-3-(4-aminophenyl)-N-(4,4-dimethylcyclohexyl)-N-methylprop-2-enamide
CID 115344642
(E)-N-cyclohexyl-N-ethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 890681
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 140650928
(E)-N-[(1-hydroxycyclopentyl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 115759757
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
CID 141386502
(E)-N-cycloheptyl-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 55468763
3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 71962632

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide (CID 154200812) is N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide is COc1ccc(C=CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c(ccc(O)c5O)[C@@]3(CCN4)C2)cc1.
What is the InChIKey of N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is CQUWSAMZZXOYRN-PQRZKXTNSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-29(25(31)12-5-17-3-7-19(33-2)8-4-17)18-6-9-22-23-15-20-21(10-11-24(30)26(20)32)27(22,16-18)13-14-28-23/h3-5,7-8,10-12,18,22-23,28,30,32H,6,9,13-16H2,1-2H3/t18-,22-,23+,27+/m0/s1.
What are the key properties of N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 448.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,9R,10R,13S)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 154200812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).