(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C22H29NO4 — CID 89290763

IUPAC(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1c(CO)ccc2c1[C@]13CCN(C)C(C2)[C@]1(C1CO1)CCC(=O)[C@H]3C
InChIInChI=1S/C22H29NO4/c1-13-16(25)6-7-22(18-12-27-18)17-10-14-4-5-15(11-24)20(26-3)19(14)21(13,22)8-9-23(17)2/h4-5,13,17-18,24H,6-12H2,1-3H3/t13-,17?,18?,21-,22+/m1/s1
InChIKeyWUVZINZNHWKSLH-NHSHSULISA-N
MW371.48 g/mol
LogP2.07
Rot. Bonds3

About (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 89290763) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID89290763
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1c(CO)ccc2c1[C@]13CCN(C)C(C2)[C@]1(C1CO1)CCC(=O)[C@H]3C
InChIInChI=1S/C22H29NO4/c1-13-16(25)6-7-22(18-12-27-18)17-10-14-4-5-15(11-24)20(26-3)19(14)21(13,22)8-9-23(17)2/h4-5,13,17-18,24H,6-12H2,1-3H3/t13-,17?,18?,21-,22+/m1/s1
InChIKeyWUVZINZNHWKSLH-NHSHSULISA-N
XLogP2.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 68541114
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70930233
(4R,4aS,12bS)-9-bromo-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57136566
(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 160675386
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid
CID 89027821
(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 135144128
(4R,4aS,12bS)-7a-deuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667056
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067

Frequently Asked Questions

What is the IUPAC name of (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 89290763) is (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1c(CO)ccc2c1[C@]13CCN(C)C(C2)[C@]1(C1CO1)CCC(=O)[C@H]3C.
What is the InChIKey of (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is WUVZINZNHWKSLH-NHSHSULISA-N. The full InChI is InChI=1S/C22H29NO4/c1-13-16(25)6-7-22(18-12-27-18)17-10-14-4-5-15(11-24)20(26-3)19(14)21(13,22)8-9-23(17)2/h4-5,13,17-18,24H,6-12H2,1-3H3/t13-,17?,18?,21-,22+/m1/s1.
What are the key properties of (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 371.48 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 89290763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).