2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

C27H38N4O4 — CID 110070959

IUPAC2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESCC1(C)CCCN(CC(=O)N2CCN(CCO)CC2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C27H38N4O4/c1-27(2)10-6-12-30(20-25(33)31-15-13-29(14-16-31)17-18-32)19-22-7-5-11-28-26(22)35-24-9-4-3-8-23(24)34-21-27/h3-5,7-9,11,32H,6,10,12-21H2,1-2H3
InChIKeyKACLERLFLYICBR-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.01
Rot. Bonds4

About 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (PubChem CID 110070959) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
PubChem CID110070959
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESCC1(C)CCCN(CC(=O)N2CCN(CCO)CC2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C27H38N4O4/c1-27(2)10-6-12-30(20-25(33)31-15-13-29(14-16-31)17-18-32)19-22-7-5-11-28-26(22)35-24-9-4-3-8-23(24)34-21-27/h3-5,7-9,11,32H,6,10,12-21H2,1-2H3
InChIKeyKACLERLFLYICBR-UHFFFAOYSA-N
XLogP3.01
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (CID 110070959) is 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is CC1(C)CCCN(CC(=O)N2CCN(CCO)CC2)Cc2cccnc2Oc2ccccc2OC1.
What is the InChIKey of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The InChIKey is KACLERLFLYICBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-27(2)10-6-12-30(20-25(33)31-15-13-29(14-16-31)17-18-32)19-22-7-5-11-28-26(22)35-24-9-4-3-8-23(24)34-21-27/h3-5,7-9,11,32H,6,10,12-21H2,1-2H3.
What are the key properties of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone has a molecular weight of 482.63 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110070959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).