2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol

C21H30N2O3 — CID 101457588

IUPAC2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol
SMILESCC[C@H]1CN2CC[C@]34OCCO[C@]3(Nc3ccccc34)[C@@H]2C[C@@H]1CCO
InChIInChI=1S/C21H30N2O3/c1-2-15-14-23-9-8-20-17-5-3-4-6-18(17)22-21(20,26-12-11-25-20)19(23)13-16(15)7-10-24/h3-6,15-16,19,22,24H,2,7-14H2,1H3/t15-,16-,19-,20+,21+/m0/s1
InChIKeyXUHHEWIHDZYFKN-WPCMGHOJSA-N
MW358.48 g/mol
LogP2.55
Rot. Bonds3

About 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol

2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol (PubChem CID 101457588) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol
PubChem CID101457588
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol
SMILESCC[C@H]1CN2CC[C@]34OCCO[C@]3(Nc3ccccc34)[C@@H]2C[C@@H]1CCO
InChIInChI=1S/C21H30N2O3/c1-2-15-14-23-9-8-20-17-5-3-4-6-18(17)22-21(20,26-12-11-25-20)19(23)13-16(15)7-10-24/h3-6,15-16,19,22,24H,2,7-14H2,1H3/t15-,16-,19-,20+,21+/m0/s1
InChIKeyXUHHEWIHDZYFKN-WPCMGHOJSA-N
XLogP2.55
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol?
The IUPAC name of 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol (CID 101457588) is 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol.
What is the SMILES notation for 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol?
The canonical SMILES for 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol is CC[C@H]1CN2CC[C@]34OCCO[C@]3(Nc3ccccc34)[C@@H]2C[C@@H]1CCO.
What is the InChIKey of 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol?
The InChIKey is XUHHEWIHDZYFKN-WPCMGHOJSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-15-14-23-9-8-20-17-5-3-4-6-18(17)22-21(20,26-12-11-25-20)19(23)13-16(15)7-10-24/h3-6,15-16,19,22,24H,2,7-14H2,1H3/t15-,16-,19-,20+,21+/m0/s1.
What are the key properties of 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol?
2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol has a molecular weight of 358.48 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol is sourced from PubChem (CID 101457588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).