ethyl (12S)-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-hexaene-13-carboxylate

C22H23NO6 — CID 56663135

IUPACethyl (12S)-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-hexaene-13-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2
InChIInChI=1S/C22H23NO6/c1-4-27-22(24)23-6-5-12-8-18(25-2)21(26-3)20-14-10-17-16(28-11-29-17)9-13(14)7-15(23)19(12)20/h8-10,15H,4-7,11H2,1-3H3/t15-/m0/s1
InChIKeyINWPFESVDWDQAX-HNNXBMFYSA-N
MW397.43 g/mol
LogP3.71
Rot. Bonds3

About ethyl (12S)-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-hexaene-13-carboxylate

ethyl (12S)-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-hexaene-13-carboxylate (PubChem CID 56663135) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (12S)-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-hexaene-13-carboxylate.

Molecular Properties

Compound Nameethyl (12S)-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-hexaene-13-carboxylate
PubChem CID56663135
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl (12S)-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-hexaene-13-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2
InChIInChI=1S/C22H23NO6/c1-4-27-22(24)23-6-5-12-8-18(25-2)21(26-3)20-14-10-17-16(28-11-29-17)9-13(14)7-15(23)19(12)20/h8-10,15H,4-7,11H2,1-3H3/t15-/m0/s1
InChIKeyINWPFESVDWDQAX-HNNXBMFYSA-N
XLogP3.71
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (12S)-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-hexaene-13-carboxylate with MolForge

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Related Compounds

(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
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
methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162401837
methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162984652
18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-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 122195415
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
19-(cyclopropylmethoxy)-18-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 42629119
tert-butyl 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 71816662
methyl 1,2,10,11-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 11825504
19-(cyclohexylmethoxy)-18-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 56673761
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465
16-methoxy-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-11-carboxamide
CID 78117500

Frequently Asked Questions

What is the IUPAC name of ethyl (12S)-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-hexaene-13-carboxylate?
The IUPAC name of ethyl (12S)-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-hexaene-13-carboxylate (CID 56663135) is ethyl (12S)-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-hexaene-13-carboxylate.
What is the SMILES notation for ethyl (12S)-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-hexaene-13-carboxylate?
The canonical SMILES for ethyl (12S)-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-hexaene-13-carboxylate is CCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2.
What is the InChIKey of ethyl (12S)-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-hexaene-13-carboxylate?
The InChIKey is INWPFESVDWDQAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-4-27-22(24)23-6-5-12-8-18(25-2)21(26-3)20-14-10-17-16(28-11-29-17)9-13(14)7-15(23)19(12)20/h8-10,15H,4-7,11H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (12S)-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-hexaene-13-carboxylate?
ethyl (12S)-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-hexaene-13-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12S)-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-hexaene-13-carboxylate is sourced from PubChem (CID 56663135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).