ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H28N6O2 — CID 45486219

IUPACethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc5cc[nH]c5c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C29H28N6O2/c1-2-37-29(36)34-22-5-6-23(34)16-21(15-22)25-10-14-32-28-26(20-4-3-18-9-13-31-24(18)17-20)27(33-35(25)28)19-7-11-30-12-8-19/h3-4,7-14,17,21-23,31H,2,5-6,15-16H2,1H3
InChIKeyDHCJWESYOBZCJY-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.81
Rot. Bonds4

About ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 45486219) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID45486219
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Nameethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc5cc[nH]c5c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C29H28N6O2/c1-2-37-29(36)34-22-5-6-23(34)16-21(15-22)25-10-14-32-28-26(20-4-3-18-9-13-31-24(18)17-20)27(33-35(25)28)19-7-11-30-12-8-19/h3-4,7-14,17,21-23,31H,2,5-6,15-16H2,1H3
InChIKeyDHCJWESYOBZCJY-UHFFFAOYSA-N
XLogP5.81
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 45486219) is ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc5cc[nH]c5c4)c(-c4ccncc4)nn13)C2.
What is the InChIKey of ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DHCJWESYOBZCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-2-37-29(36)34-22-5-6-23(34)16-21(15-22)25-10-14-32-28-26(20-4-3-18-9-13-31-24(18)17-20)27(33-35(25)28)19-7-11-30-12-8-19/h3-4,7-14,17,21-23,31H,2,5-6,15-16H2,1H3.
What are the key properties of ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1H-indol-6-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 45486219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).