ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate

C36H47N9O3 — CID 175749258

IUPACethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCOC(=O)CN1C2CCC1CN(C1CCC(c3cnc(N4C5CC[C@@H]4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC1)C2
InChIInChI=1S/C36H47N9O3/c1-2-48-34(47)22-44-26-11-12-27(44)19-42(18-26)25-9-7-23(8-10-25)24-16-38-36(39-17-24)45-28-13-14-29(45)21-43(20-28)32-15-31(40-41-35(32)37)30-5-3-4-6-33(30)46/h3-6,15-17,23,25-29,46H,2,7-14,18-22H2,1H3,(H2,37,41)/t23?,25?,26?,27?,28-,29?/m1/s1
InChIKeyJSFCDRZJZZFNMV-SPQAOMORSA-N
MW653.83 g/mol
LogP3.82
Rot. Bonds8

About ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate

ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate (PubChem CID 175749258) has the molecular formula C36H47N9O3 and a molecular weight of 653.83 g/mol. Its IUPAC name is ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate
PubChem CID175749258
Molecular FormulaC36H47N9O3
Molecular Weight653.83 g/mol
Exact Mass653.38
IUPAC Nameethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCOC(=O)CN1C2CCC1CN(C1CCC(c3cnc(N4C5CC[C@@H]4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC1)C2
InChIInChI=1S/C36H47N9O3/c1-2-48-34(47)22-44-26-11-12-27(44)19-42(18-26)25-9-7-23(8-10-25)24-16-38-36(39-17-24)45-28-13-14-29(45)21-43(20-28)32-15-31(40-41-35(32)37)30-5-3-4-6-33(30)46/h3-6,15-17,23,25-29,46H,2,7-14,18-22H2,1H3,(H2,37,41)/t23?,25?,26?,27?,28-,29?/m1/s1
InChIKeyJSFCDRZJZZFNMV-SPQAOMORSA-N
XLogP3.82
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate (CID 175749258) is ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate is CCOC(=O)CN1C2CCC1CN(C1CCC(c3cnc(N4C5CC[C@@H]4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC1)C2.
What is the InChIKey of ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate?
The InChIKey is JSFCDRZJZZFNMV-SPQAOMORSA-N. The full InChI is InChI=1S/C36H47N9O3/c1-2-48-34(47)22-44-26-11-12-27(44)19-42(18-26)25-9-7-23(8-10-25)24-16-38-36(39-17-24)45-28-13-14-29(45)21-43(20-28)32-15-31(40-41-35(32)37)30-5-3-4-6-33(30)46/h3-6,15-17,23,25-29,46H,2,7-14,18-22H2,1H3,(H2,37,41)/t23?,25?,26?,27?,28-,29?/m1/s1.
What are the key properties of ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate?
ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate has a molecular weight of 653.83 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[2-[(5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]cyclohexyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate is sourced from PubChem (CID 175749258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).