1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine

C22H22N6O — CID 142401513

IUPAC1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine
SMILES[H]/N=C(\C=C(C)C)c1ncn2c1Cn1c(COCC)nnc1-c1cc(C#C)ccc1-2
InChIInChI=1S/C22H22N6O/c1-5-15-7-8-18-16(10-15)22-26-25-20(12-29-6-2)27(22)11-19-21(24-13-28(18)19)17(23)9-14(3)4/h1,7-10,13,23H,6,11-12H2,2-4H3/b23-17+
InChIKeyDUJPIPVBASJTSH-HAVVHWLPSA-N
MW386.46 g/mol
LogP3.34
Rot. Bonds5

About 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine

1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine (PubChem CID 142401513) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine.

Molecular Properties

Compound Name1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine
PubChem CID142401513
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine
SMILES[H]/N=C(\C=C(C)C)c1ncn2c1Cn1c(COCC)nnc1-c1cc(C#C)ccc1-2
InChIInChI=1S/C22H22N6O/c1-5-15-7-8-18-16(10-15)22-26-25-20(12-29-6-2)27(22)11-19-21(24-13-28(18)19)17(23)9-14(3)4/h1,7-10,13,23H,6,11-12H2,2-4H3/b23-17+
InChIKeyDUJPIPVBASJTSH-HAVVHWLPSA-N
XLogP3.34
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine?
The IUPAC name of 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine (CID 142401513) is 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine.
What is the SMILES notation for 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine?
The canonical SMILES for 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine is [H]/N=C(\C=C(C)C)c1ncn2c1Cn1c(COCC)nnc1-c1cc(C#C)ccc1-2.
What is the InChIKey of 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine?
The InChIKey is DUJPIPVBASJTSH-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H22N6O/c1-5-15-7-8-18-16(10-15)22-26-25-20(12-29-6-2)27(22)11-19-21(24-13-28(18)19)17(23)9-14(3)4/h1,7-10,13,23H,6,11-12H2,2-4H3/b23-17+.
What are the key properties of 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine?
1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine has a molecular weight of 386.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(ethoxymethyl)-15-ethynyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methylbut-2-en-1-imine is sourced from PubChem (CID 142401513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).