(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one

C20H23NO5 — CID 163024607

IUPAC(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
SMILESCOC1=C[C@@]23CCN(C)[C@@]2(CCc2cc4c(c(OC)c23)OCO4)CC1=O
InChIInChI=1S/C20H23NO5/c1-21-7-6-19-10-15(23-2)13(22)9-20(19,21)5-4-12-8-14-17(26-11-25-14)18(24-3)16(12)19/h8,10H,4-7,9,11H2,1-3H3/t19-,20+/m1/s1
InChIKeyABMKGESNDNGXSF-UXHICEINSA-N
MW357.41 g/mol
LogP2.19
Rot. Bonds2

About (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one

(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one (PubChem CID 163024607) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one.

Molecular Properties

Compound Name(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
PubChem CID163024607
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
SMILESCOC1=C[C@@]23CCN(C)[C@@]2(CCc2cc4c(c(OC)c23)OCO4)CC1=O
InChIInChI=1S/C20H23NO5/c1-21-7-6-19-10-15(23-2)13(22)9-20(19,21)5-4-12-8-14-17(26-11-25-14)18(24-3)16(12)19/h8,10H,4-7,9,11H2,1-3H3/t19-,20+/m1/s1
InChIKeyABMKGESNDNGXSF-UXHICEINSA-N
XLogP2.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one with MolForge

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Related Compounds

bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
CID 44584410
(1R,12R,13R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
CID 177404427
(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162854117
3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
CID 3788762
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
CID 51568046
3,4,5,19-tetramethoxy-9-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
CID 10408788
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865

Frequently Asked Questions

What is the IUPAC name of (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one?
The IUPAC name of (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one (CID 163024607) is (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one.
What is the SMILES notation for (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one?
The canonical SMILES for (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one is COC1=C[C@@]23CCN(C)[C@@]2(CCc2cc4c(c(OC)c23)OCO4)CC1=O.
What is the InChIKey of (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one?
The InChIKey is ABMKGESNDNGXSF-UXHICEINSA-N. The full InChI is InChI=1S/C20H23NO5/c1-21-7-6-19-10-15(23-2)13(22)9-20(19,21)5-4-12-8-14-17(26-11-25-14)18(24-3)16(12)19/h8,10H,4-7,9,11H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one?
(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one has a molecular weight of 357.41 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one is sourced from PubChem (CID 163024607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).