[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate

C21H25N5O5 — CID 157494863

IUPAC[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate
SMILESCC(=O)OCC(=O)CCCCCNc1nc2cc3c(cc2n2c(C)nnc12)OCCO3
InChIInChI=1S/C21H25N5O5/c1-13-24-25-21-20(22-7-5-3-4-6-15(28)12-31-14(2)27)23-16-10-18-19(30-9-8-29-18)11-17(16)26(13)21/h10-11H,3-9,12H2,1-2H3,(H,22,23)
InChIKeyBXSAHGSGECYAMQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.46
Rot. Bonds9

About [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate

[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate (PubChem CID 157494863) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate.

Molecular Properties

Compound Name[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate
PubChem CID157494863
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate
SMILESCC(=O)OCC(=O)CCCCCNc1nc2cc3c(cc2n2c(C)nnc12)OCCO3
InChIInChI=1S/C21H25N5O5/c1-13-24-25-21-20(22-7-5-3-4-6-15(28)12-31-14(2)27)23-16-10-18-19(30-9-8-29-18)11-17(16)26(13)21/h10-11H,3-9,12H2,1-2H3,(H,22,23)
InChIKeyBXSAHGSGECYAMQ-UHFFFAOYSA-N
XLogP2.46
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate with MolForge

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Related Compounds

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CID 142746057
(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
CID 135276126
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
CID 158111135
4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
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N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013
N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide
CID 142745921
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
CID 146314846
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 142746015
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076

Frequently Asked Questions

What is the IUPAC name of [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate?
The IUPAC name of [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate (CID 157494863) is [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate.
What is the SMILES notation for [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate?
The canonical SMILES for [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate is CC(=O)OCC(=O)CCCCCNc1nc2cc3c(cc2n2c(C)nnc12)OCCO3.
What is the InChIKey of [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate?
The InChIKey is BXSAHGSGECYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-13-24-25-21-20(22-7-5-3-4-6-15(28)12-31-14(2)27)23-16-10-18-19(30-9-8-29-18)11-17(16)26(13)21/h10-11H,3-9,12H2,1-2H3,(H,22,23).
What are the key properties of [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate?
[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate has a molecular weight of 427.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate is sourced from PubChem (CID 157494863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).