(3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C56H70N10O5 — CID 168881925

IUPAC(3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@]4(C)CCN(C(=O)C5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)C4)CC3)nc(NC3CC3)c21
InChIInChI=1S/C56H70N10O5/c1-35(2)65-34-57-46-32-45(59-50(49(46)65)58-39-10-11-39)38-9-15-44-47(29-38)66(42-30-41(31-42)61-22-5-4-6-23-61)54(71)56(44)20-27-63(28-21-56)53(70)55(3)19-26-64(33-55)52(69)37-17-24-62(25-18-37)40-12-7-36(8-13-40)43-14-16-48(67)60-51(43)68/h7-9,12-13,15,29,32,34-35,37,39,41-43H,4-6,10-11,14,16-28,30-31,33H2,1-3H3,(H,58,59)(H,60,67,68)/t41?,42?,43-,55+/m0/s1
InChIKeyWTPQPDGYNMFFFZ-WVXPWCQSSA-N
MW963.24 g/mol
LogP7.15
Rot. Bonds10

About (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 168881925) has the molecular formula C56H70N10O5 and a molecular weight of 963.24 g/mol. Its IUPAC name is (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID168881925
Molecular FormulaC56H70N10O5
Molecular Weight963.24 g/mol
Exact Mass962.55
IUPAC Name(3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@]4(C)CCN(C(=O)C5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)C4)CC3)nc(NC3CC3)c21
InChIInChI=1S/C56H70N10O5/c1-35(2)65-34-57-46-32-45(59-50(49(46)65)58-39-10-11-39)38-9-15-44-47(29-38)66(42-30-41(31-42)61-22-5-4-6-23-61)54(71)56(44)20-27-63(28-21-56)53(70)55(3)19-26-64(33-55)52(69)37-17-24-62(25-18-37)40-12-7-36(8-13-40)43-14-16-48(67)60-51(43)68/h7-9,12-13,15,29,32,34-35,37,39,41-43H,4-6,10-11,14,16-28,30-31,33H2,1-3H3,(H,58,59)(H,60,67,68)/t41?,42?,43-,55+/m0/s1
InChIKeyWTPQPDGYNMFFFZ-WVXPWCQSSA-N
XLogP7.15
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.24
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 168881925) is (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@]4(C)CCN(C(=O)C5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)C4)CC3)nc(NC3CC3)c21.
What is the InChIKey of (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is WTPQPDGYNMFFFZ-WVXPWCQSSA-N. The full InChI is InChI=1S/C56H70N10O5/c1-35(2)65-34-57-46-32-45(59-50(49(46)65)58-39-10-11-39)38-9-15-44-47(29-38)66(42-30-41(31-42)61-22-5-4-6-23-61)54(71)56(44)20-27-63(28-21-56)53(70)55(3)19-26-64(33-55)52(69)37-17-24-62(25-18-37)40-12-7-36(8-13-40)43-14-16-48(67)60-51(43)68/h7-9,12-13,15,29,32,34-35,37,39,41-43H,4-6,10-11,14,16-28,30-31,33H2,1-3H3,(H,58,59)(H,60,67,68)/t41?,42?,43-,55+/m0/s1.
What are the key properties of (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
(3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 963.24 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[(3R)-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]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 168881925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).