3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C57H71N11O5 — CID 168882595

IUPAC3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CC5CCC(C4)N5C(=O)C4CCN(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)nc(NC3CC3)c21
InChIInChI=1S/C57H71N11O5/c1-34(2)66-33-59-47-31-46(61-52(51(47)66)60-39-8-9-39)36-6-13-45-48(28-36)68(43-29-42(30-43)63-20-4-3-5-21-63)56(73)57(45)18-24-65(25-19-57)54(71)38-26-40-10-11-41(27-38)67(40)55(72)35-16-22-64(23-17-35)49-14-7-37(32-58-49)44-12-15-50(69)62-53(44)70/h6-7,13-14,28,31-35,38-44H,3-5,8-12,15-27,29-30H2,1-2H3,(H,60,61)(H,62,69,70)
InChIKeyGUUYXTVMTRLBCU-UHFFFAOYSA-N
MW990.27 g/mol
LogP7.08
Rot. Bonds10

About 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882595) has the molecular formula C57H71N11O5 and a molecular weight of 990.27 g/mol. Its IUPAC name is 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168882595
Molecular FormulaC57H71N11O5
Molecular Weight990.27 g/mol
Exact Mass989.56
IUPAC Name3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CC5CCC(C4)N5C(=O)C4CCN(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)nc(NC3CC3)c21
InChIInChI=1S/C57H71N11O5/c1-34(2)66-33-59-47-31-46(61-52(51(47)66)60-39-8-9-39)36-6-13-45-48(28-36)68(43-29-42(30-43)63-20-4-3-5-21-63)56(73)57(45)18-24-65(25-19-57)54(71)38-26-40-10-11-41(27-38)67(40)55(72)35-16-22-64(23-17-35)49-14-7-37(32-58-49)44-12-15-50(69)62-53(44)70/h6-7,13-14,28,31-35,38-44H,3-5,8-12,15-27,29-30H2,1-2H3,(H,60,61)(H,62,69,70)
InChIKeyGUUYXTVMTRLBCU-UHFFFAOYSA-N
XLogP7.08
TPSA169.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.27
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168882595) is 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CC5CCC(C4)N5C(=O)C4CCN(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)nc(NC3CC3)c21.
What is the InChIKey of 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is GUUYXTVMTRLBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H71N11O5/c1-34(2)66-33-59-47-31-46(61-52(51(47)66)60-39-8-9-39)36-6-13-45-48(28-36)68(43-29-42(30-43)63-20-4-3-5-21-63)56(73)57(45)18-24-65(25-19-57)54(71)38-26-40-10-11-41(27-38)67(40)55(72)35-16-22-64(23-17-35)49-14-7-37(32-58-49)44-12-15-50(69)62-53(44)70/h6-7,13-14,28,31-35,38-44H,3-5,8-12,15-27,29-30H2,1-2H3,(H,60,61)(H,62,69,70).
What are the key properties of 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 990.27 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[3-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).