methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate

C28H24N4O2 — CID 163617989

IUPACmethyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate
SMILESCCC1(CC2(CC(=O)OC)c3cccnc3-c3ncccc32)c2cccnc2-c2ncccc21
InChIInChI=1S/C28H24N4O2/c1-3-27(18-8-4-12-29-23(18)24-19(27)9-5-13-30-24)17-28(16-22(33)34-2)20-10-6-14-31-25(20)26-21(28)11-7-15-32-26/h4-15H,3,16-17H2,1-2H3
InChIKeyGHVRUOMKVYTGME-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.86
Rot. Bonds5

About methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate

methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate (PubChem CID 163617989) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate
PubChem CID163617989
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Namemethyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate
SMILESCCC1(CC2(CC(=O)OC)c3cccnc3-c3ncccc32)c2cccnc2-c2ncccc21
InChIInChI=1S/C28H24N4O2/c1-3-27(18-8-4-12-29-23(18)24-19(27)9-5-13-30-24)17-28(16-22(33)34-2)20-10-6-14-31-25(20)26-21(28)11-7-15-32-26/h4-15H,3,16-17H2,1-2H3
InChIKeyGHVRUOMKVYTGME-UHFFFAOYSA-N
XLogP4.86
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate with MolForge

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Related Compounds

methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate
CID 167025785
methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate
CID 167026199
ethyl 2-[5-(2-ethoxy-2-oxoethyl)-7,8-dihydroindeno[1,2-b]pyridin-5-yl]acetate
CID 167026191
phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
CID 167025995
methyl 2-methyl-3-[5-(2-methylpropyl)indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705552
phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
CID 164705450
ethyl 2-(5-chloroindeno[1,2-b]pyridin-5-yl)acetate
CID 14792995
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
methyl 5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxylate
CID 142429419
phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705527
methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate
CID 118344150
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate?
The IUPAC name of methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate (CID 163617989) is methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate.
What is the SMILES notation for methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate?
The canonical SMILES for methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate is CCC1(CC2(CC(=O)OC)c3cccnc3-c3ncccc32)c2cccnc2-c2ncccc21.
What is the InChIKey of methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate?
The InChIKey is GHVRUOMKVYTGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-3-27(18-8-4-12-29-23(18)24-19(27)9-5-13-30-24)17-28(16-22(33)34-2)20-10-6-14-31-25(20)26-21(28)11-7-15-32-26/h4-15H,3,16-17H2,1-2H3.
What are the key properties of methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate?
methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate has a molecular weight of 448.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate is sourced from PubChem (CID 163617989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).