1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C27H34N6O2 — CID 91085025

IUPAC1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NC(C)c3ccc4c(c3)CCCC4)cnc21
InChIInChI=1S/C27H34N6O2/c1-3-33-26-23(16-29-33)25(31-21-10-12-22(32-35)13-11-21)24(15-28-26)27(34)30-17(2)19-9-8-18-6-4-5-7-20(18)14-19/h8-9,14-17,21-22H,3-7,10-13H2,1-2H3,(H,28,31)(H,30,34)
InChIKeyRMUGANGGZBEBNR-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.31
Rot. Bonds7

About 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 91085025) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID91085025
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NC(C)c3ccc4c(c3)CCCC4)cnc21
InChIInChI=1S/C27H34N6O2/c1-3-33-26-23(16-29-33)25(31-21-10-12-22(32-35)13-11-21)24(15-28-26)27(34)30-17(2)19-9-8-18-6-4-5-7-20(18)14-19/h8-9,14-17,21-22H,3-7,10-13H2,1-2H3,(H,28,31)(H,30,34)
InChIKeyRMUGANGGZBEBNR-UHFFFAOYSA-N
XLogP5.31
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 91085025) is 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NC(C)c3ccc4c(c3)CCCC4)cnc21.
What is the InChIKey of 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is RMUGANGGZBEBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-3-33-26-23(16-29-33)25(31-21-10-12-22(32-35)13-11-21)24(15-28-26)27(34)30-17(2)19-9-8-18-6-4-5-7-20(18)14-19/h8-9,14-17,21-22H,3-7,10-13H2,1-2H3,(H,28,31)(H,30,34).
What are the key properties of 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 91085025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).