2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine

C22H19N5O — CID 155554423

IUPAC2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine
SMILESCn1ccnc1C1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCC3
InChIInChI=1S/C22H19N5O/c1-27-11-10-25-21(27)16-14-8-7-12-4-3-9-24-19(12)20(14)28-22-17(16)18(23)13-5-2-6-15(13)26-22/h3-4,7-11,16H,2,5-6H2,1H3,(H2,23,26)
InChIKeySSJHPRPWKDNTKY-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.72
Rot. Bonds1

About 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine

2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine (PubChem CID 155554423) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine
PubChem CID155554423
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine
SMILESCn1ccnc1C1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCC3
InChIInChI=1S/C22H19N5O/c1-27-11-10-25-21(27)16-14-8-7-12-4-3-9-24-19(12)20(14)28-22-17(16)18(23)13-5-2-6-15(13)26-22/h3-4,7-11,16H,2,5-6H2,1H3,(H2,23,26)
InChIKeySSJHPRPWKDNTKY-UHFFFAOYSA-N
XLogP3.72
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine (CID 155554423) is 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine is Cn1ccnc1C1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCC3.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine?
The InChIKey is SSJHPRPWKDNTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-27-11-10-25-21(27)16-14-8-7-12-4-3-9-24-19(12)20(14)28-22-17(16)18(23)13-5-2-6-15(13)26-22/h3-4,7-11,16H,2,5-6H2,1H3,(H2,23,26).
What are the key properties of 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine?
2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine has a molecular weight of 369.43 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine is sourced from PubChem (CID 155554423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).