(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

C25H29NO5 — CID 71508817

IUPAC(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
SMILESCCCCCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C25H29NO5/c1-3-4-5-6-24(27)31-25-19-14-26-10-9-17-12-22-23(30-15-29-22)13-18(17)20(26)11-16(19)7-8-21(25)28-2/h7-8,12-13,20H,3-6,9-11,14-15H2,1-2H3
InChIKeyQKTMOFCEKLXJHN-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.57
Rot. Bonds6

About (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

(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 (PubChem CID 71508817) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71508817
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(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
SMILESCCCCCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C25H29NO5/c1-3-4-5-6-24(27)31-25-19-14-26-10-9-17-12-22-23(30-15-29-22)13-18(17)20(26)11-16(19)7-8-21(25)28-2/h7-8,12-13,20H,3-6,9-11,14-15H2,1-2H3
InChIKeyQKTMOFCEKLXJHN-UHFFFAOYSA-N
XLogP4.57
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate
CID 156719378
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-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate
CID 89454417
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
CID 89454353
propan-2-yl (2S)-2-[[(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-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324157
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
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
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
CID 164619697
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
CID 164619337
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;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 86579828

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of (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?
The InChIKey is QKTMOFCEKLXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-4-5-6-24(27)31-25-19-14-26-10-9-17-12-22-23(30-15-29-22)13-18(17)20(26)11-16(19)7-8-21(25)28-2/h7-8,12-13,20H,3-6,9-11,14-15H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 423.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71508817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).