(3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione

C43H46ClN9O5 — CID 178116232

IUPAC(3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CC[C@H](CC(=O)N5CCCC6(CCN(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)C6)C5)C4)cc3)c2[nH]1
InChIInChI=1S/C43H46ClN9O5/c1-26-33(23-50(2)49-26)39-47-37-38(34(44)21-45-40(37)48-39)58-31-10-6-29(7-11-31)42(57)51-18-14-27(22-51)20-36(55)53-17-3-15-43(25-53)16-19-52(24-43)30-8-4-28(5-9-30)32-12-13-35(54)46-41(32)56/h4-11,21,23,27,32H,3,12-20,22,24-25H2,1-2H3,(H,45,47,48)(H,46,54,56)/t27-,32+,43?/m1/s1
InChIKeyAHOGOIIKBNNJPN-LKOWYKCWSA-N
MW804.35 g/mol
LogP6.00
Rot. Bonds8

About (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione

(3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116232) has the molecular formula C43H46ClN9O5 and a molecular weight of 804.35 g/mol. Its IUPAC name is (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione
PubChem CID178116232
Molecular FormulaC43H46ClN9O5
Molecular Weight804.35 g/mol
Exact Mass803.33
IUPAC Name(3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CC[C@H](CC(=O)N5CCCC6(CCN(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)C6)C5)C4)cc3)c2[nH]1
InChIInChI=1S/C43H46ClN9O5/c1-26-33(23-50(2)49-26)39-47-37-38(34(44)21-45-40(37)48-39)58-31-10-6-29(7-11-31)42(57)51-18-14-27(22-51)20-36(55)53-17-3-15-43(25-53)16-19-52(24-43)30-8-4-28(5-9-30)32-12-13-35(54)46-41(32)56/h4-11,21,23,27,32H,3,12-20,22,24-25H2,1-2H3,(H,45,47,48)(H,46,54,56)/t27-,32+,43?/m1/s1
InChIKeyAHOGOIIKBNNJPN-LKOWYKCWSA-N
XLogP6.00
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.35
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione (CID 178116232) is (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CC[C@H](CC(=O)N5CCCC6(CCN(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)C6)C5)C4)cc3)c2[nH]1.
What is the InChIKey of (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?
The InChIKey is AHOGOIIKBNNJPN-LKOWYKCWSA-N. The full InChI is InChI=1S/C43H46ClN9O5/c1-26-33(23-50(2)49-26)39-47-37-38(34(44)21-45-40(37)48-39)58-31-10-6-29(7-11-31)42(57)51-18-14-27(22-51)20-36(55)53-17-3-15-43(25-53)16-19-52(24-43)30-8-4-28(5-9-30)32-12-13-35(54)46-41(32)56/h4-11,21,23,27,32H,3,12-20,22,24-25H2,1-2H3,(H,45,47,48)(H,46,54,56)/t27-,32+,43?/m1/s1.
What are the key properties of (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?
(3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione has a molecular weight of 804.35 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[7-[2-[(3R)-1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]pyrrolidin-3-yl]acetyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).