(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile

C33H28N6O8 — CID 155552002

IUPAC(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C33H28N6O8/c1-19-35-32(39(42)43)16-37(19)24(14-34)9-22-11-31(44-2)33(45-17-20-3-5-23(6-4-20)38(40)41)27-15-36-8-7-21-10-29-30(47-18-46-29)13-26(21)28(36)12-25(22)27/h3-6,9-11,13,16,28H,7-8,12,15,17-18H2,1-2H3/b24-9+
InChIKeySUKMRFOVJDELQK-PGGKNCGUSA-N
MW636.62 g/mol
LogP5.50
Rot. Bonds8

About (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile

(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile (PubChem CID 155552002) has the molecular formula C33H28N6O8 and a molecular weight of 636.62 g/mol. Its IUPAC name is (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile
PubChem CID155552002
Molecular FormulaC33H28N6O8
Molecular Weight636.62 g/mol
Exact Mass636.20
IUPAC Name(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C33H28N6O8/c1-19-35-32(39(42)43)16-37(19)24(14-34)9-22-11-31(44-2)33(45-17-20-3-5-23(6-4-20)38(40)41)27-15-36-8-7-21-10-29-30(47-18-46-29)13-26(21)28(36)12-25(22)27/h3-6,9-11,13,16,28H,7-8,12,15,17-18H2,1-2H3/b24-9+
InChIKeySUKMRFOVJDELQK-PGGKNCGUSA-N
XLogP5.50
TPSA168.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 164611088
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 139600560
N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4988714
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 144739992
(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
CID 68952336
3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 143619099
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366105
6-[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy]-5-methylpyridin-3-amine
CID 46834581
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol
CID 68953027

Frequently Asked Questions

What is the IUPAC name of (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile (CID 155552002) is (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile is COc1cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile?
The InChIKey is SUKMRFOVJDELQK-PGGKNCGUSA-N. The full InChI is InChI=1S/C33H28N6O8/c1-19-35-32(39(42)43)16-37(19)24(14-34)9-22-11-31(44-2)33(45-17-20-3-5-23(6-4-20)38(40)41)27-15-36-8-7-21-10-29-30(47-18-46-29)13-26(21)28(36)12-25(22)27/h3-6,9-11,13,16,28H,7-8,12,15,17-18H2,1-2H3/b24-9+.
What are the key properties of (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile?
(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile has a molecular weight of 636.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile is sourced from PubChem (CID 155552002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).