(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene

C20H21NO5 — CID 163009713

IUPAC(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
SMILESCOc1c2c3c(c(OC)c1OC)-c1cc4c(cc1C[C@@H]3NCC2)OCO4
InChIInChI=1S/C20H21NO5/c1-22-18-11-4-5-21-13-6-10-7-14-15(26-9-25-14)8-12(10)17(16(11)13)19(23-2)20(18)24-3/h7-8,13,21H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyBRFSQLJZEXODAM-ZDUSSCGKSA-N
MW355.39 g/mol
LogP2.85
Rot. Bonds3

About (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene

(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene (PubChem CID 163009713) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene.

Molecular Properties

Compound Name(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
PubChem CID163009713
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
SMILESCOc1c2c3c(c(OC)c1OC)-c1cc4c(cc1C[C@@H]3NCC2)OCO4
InChIInChI=1S/C20H21NO5/c1-22-18-11-4-5-21-13-6-10-7-14-15(26-9-25-14)8-12(10)17(16(11)13)19(23-2)20(18)24-3/h7-8,13,21H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyBRFSQLJZEXODAM-ZDUSSCGKSA-N
XLogP2.85
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene with MolForge

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Related Compounds

(12R)-17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaen-19-ol
CID 102284335
9,10,11-trimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
CID 171976359
(6aR)-1,2,3,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 163036989
(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol
CID 163087632
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
1,10-dimethoxy-2,9-di(propan-2-yloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 11350028
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4316139
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378685
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213
9-chloro-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
CID 175794329
18-(cyclopropylmethoxy)-19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 56673842

Frequently Asked Questions

What is the IUPAC name of (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene?
The IUPAC name of (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene (CID 163009713) is (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene.
What is the SMILES notation for (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene?
The canonical SMILES for (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene is COc1c2c3c(c(OC)c1OC)-c1cc4c(cc1C[C@@H]3NCC2)OCO4.
What is the InChIKey of (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene?
The InChIKey is BRFSQLJZEXODAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-22-18-11-4-5-21-13-6-10-7-14-15(26-9-25-14)8-12(10)17(16(11)13)19(23-2)20(18)24-3/h7-8,13,21H,4-6,9H2,1-3H3/t13-/m0/s1.
What are the key properties of (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene?
(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene has a molecular weight of 355.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene is sourced from PubChem (CID 163009713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).