16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

C33H32N2O6 — CID 66842710

IUPAC16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2CCCc1ccc([N+](=O)[O-])c2ccccc12)OCO4
InChIInChI=1S/C33H32N2O6/c1-38-29-13-11-23-25(9-5-6-20-10-12-28(35(36)37)24-8-4-3-7-22(20)24)32-26-17-31-30(40-19-41-31)16-21(26)14-15-34(32)18-27(23)33(29)39-2/h3-4,7-8,10-13,16-17,25,32H,5-6,9,14-15,18-19H2,1-2H3
InChIKeyXXZRYZGSLTUJHK-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.71
Rot. Bonds7

About 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene (PubChem CID 66842710) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.

Molecular Properties

Compound Name16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
PubChem CID66842710
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Name16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2CCCc1ccc([N+](=O)[O-])c2ccccc12)OCO4
InChIInChI=1S/C33H32N2O6/c1-38-29-13-11-23-25(9-5-6-20-10-12-28(35(36)37)24-8-4-3-7-22(20)24)32-26-17-31-30(40-19-41-31)16-21(26)14-15-34(32)18-27(23)33(29)39-2/h3-4,7-8,10-13,16-17,25,32H,5-6,9,14-15,18-19H2,1-2H3
InChIKeyXXZRYZGSLTUJHK-UHFFFAOYSA-N
XLogP6.71
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene with MolForge

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Related Compounds

16,17-dimethoxy-21-[2-(4-methoxyphenyl)ethyl]-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 66842222
ethyl 2-(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-hexaen-21-yl)propanoate
CID 70306345
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 10738745
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
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
(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
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
(1S,14R)-16,17-dimethoxy-14-methyl-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 11279643
(13aR)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 16638059
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
5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
CID 68594764

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The IUPAC name of 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-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 66842710) is 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.
What is the SMILES notation for 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The canonical SMILES for 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2CCCc1ccc([N+](=O)[O-])c2ccccc12)OCO4.
What is the InChIKey of 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The InChIKey is XXZRYZGSLTUJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-38-29-13-11-23-25(9-5-6-20-10-12-28(35(36)37)24-8-4-3-7-22(20)24)32-26-17-31-30(40-19-41-31)16-21(26)14-15-34(32)18-27(23)33(29)39-2/h3-4,7-8,10-13,16-17,25,32H,5-6,9,14-15,18-19H2,1-2H3.
What are the key properties of 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene has a molecular weight of 552.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is sourced from PubChem (CID 66842710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).