(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one

C46H49N4O10+ — CID 158033867

IUPAC(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one
SMILESCOC1=C[C@@H]2CC3[C@H](N4CCCC4)c4onc(OCc5ccccc5)c4C(=O)[C@]13O2.COC1=C[C@H]2CC3[C@H](N4CCCC4)c4o[nH+]c(OCc5ccccc5)c4C(=O)[C@@]13O2
InChIInChI=1S/2C23H24N2O5/c2*1-27-17-12-15-11-16-19(25-9-5-6-10-25)20-18(21(26)23(16,17)29-15)22(24-30-20)28-13-14-7-3-2-4-8-14/h2*2-4,7-8,12,15-16,19H,5-6,9-11,13H2,1H3/p+1/t15-,16?,19+,23+;15-,16?,19-,23+/m10/s1
InChIKeyFHMVKNAQXIFDQM-FKKBZNMDSA-O
MW817.92 g/mol
LogP5.97
Rot. Bonds10

About (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one

(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one (PubChem CID 158033867) has the molecular formula C46H49N4O10+ and a molecular weight of 817.92 g/mol. Its IUPAC name is (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one.

Molecular Properties

Compound Name(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one
PubChem CID158033867
Molecular FormulaC46H49N4O10+
Molecular Weight817.92 g/mol
Exact Mass817.34
IUPAC Name(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one
SMILESCOC1=C[C@@H]2CC3[C@H](N4CCCC4)c4onc(OCc5ccccc5)c4C(=O)[C@]13O2.COC1=C[C@H]2CC3[C@H](N4CCCC4)c4o[nH+]c(OCc5ccccc5)c4C(=O)[C@@]13O2
InChIInChI=1S/2C23H24N2O5/c2*1-27-17-12-15-11-16-19(25-9-5-6-10-25)20-18(21(26)23(16,17)29-15)22(24-30-20)28-13-14-7-3-2-4-8-14/h2*2-4,7-8,12,15-16,19H,5-6,9-11,13H2,1H3/p+1/t15-,16?,19+,23+;15-,16?,19-,23+/m10/s1
InChIKeyFHMVKNAQXIFDQM-FKKBZNMDSA-O
XLogP5.97
TPSA149.31 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.92
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one?
The IUPAC name of (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one (CID 158033867) is (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one.
What is the SMILES notation for (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one?
The canonical SMILES for (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one is COC1=C[C@@H]2CC3[C@H](N4CCCC4)c4onc(OCc5ccccc5)c4C(=O)[C@]13O2.COC1=C[C@H]2CC3[C@H](N4CCCC4)c4o[nH+]c(OCc5ccccc5)c4C(=O)[C@@]13O2.
What is the InChIKey of (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one?
The InChIKey is FHMVKNAQXIFDQM-FKKBZNMDSA-O. The full InChI is InChI=1S/2C23H24N2O5/c2*1-27-17-12-15-11-16-19(25-9-5-6-10-25)20-18(21(26)23(16,17)29-15)22(24-30-20)28-13-14-7-3-2-4-8-14/h2*2-4,7-8,12,15-16,19H,5-6,9-11,13H2,1H3/p+1/t15-,16?,19+,23+;15-,16?,19-,23+/m10/s1.
What are the key properties of (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one?
(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one has a molecular weight of 817.92 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one is sourced from PubChem (CID 158033867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).