[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate

C28H23N3O6 — CID 10185222

IUPAC[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)c1c3c(n4c5ccccc5cc4c1n2C(=O)COC(=O)C(C)(C)C)C(=O)NC3=O
InChIInChI=1S/C28H23N3O6/c1-28(2,3)27(35)37-13-20(32)31-18-10-9-15(36-4)12-16(18)21-22-24(26(34)29-25(22)33)30-17-8-6-5-7-14(17)11-19(30)23(21)31/h5-12H,13H2,1-4H3,(H,29,33,34)
InChIKeyIJYRGAJODSXSCC-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.32
Rot. Bonds3

About [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate

[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 10185222) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID10185222
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)c1c3c(n4c5ccccc5cc4c1n2C(=O)COC(=O)C(C)(C)C)C(=O)NC3=O
InChIInChI=1S/C28H23N3O6/c1-28(2,3)27(35)37-13-20(32)31-18-10-9-15(36-4)12-16(18)21-22-24(26(34)29-25(22)33)30-17-8-6-5-7-14(17)11-19(30)23(21)31/h5-12H,13H2,1-4H3,(H,29,33,34)
InChIKeyIJYRGAJODSXSCC-UHFFFAOYSA-N
XLogP4.32
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate
CID 10207808
7-methoxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 165437373
23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 21216882
1-(3-methoxycarbazol-9-yl)pentan-1-one
CID 153297253
tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate
CID 101107067
5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 134951782
1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone
CID 4605935
[2-imino-2-(6-methoxynaphthalen-2-yl)ethyl] 2,2-dimethylpropanoate
CID 20849712
1-carbazol-9-yl-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]ethanone
CID 24864633
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 135060388
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708

Frequently Asked Questions

What is the IUPAC name of [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate (CID 10185222) is [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate is COc1ccc2c(c1)c1c3c(n4c5ccccc5cc4c1n2C(=O)COC(=O)C(C)(C)C)C(=O)NC3=O.
What is the InChIKey of [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is IJYRGAJODSXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-28(2,3)27(35)37-13-20(32)31-18-10-9-15(36-4)12-16(18)21-22-24(26(34)29-25(22)33)30-17-8-6-5-7-14(17)11-19(30)23(21)31/h5-12H,13H2,1-4H3,(H,29,33,34).
What are the key properties of [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 497.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).