2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C37H37Cl3N6O4 — CID 146206580

IUPAC2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc(Cl)c1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C37H37Cl3N6O4/c1-49-30-13-29(44-35(40)27(30)17-46-19-37(20-46)14-32(48)42-18-37)26-8-4-6-24(34(26)39)23-5-3-7-25(33(23)38)28-11-9-21(36(45-28)50-2)15-41-16-22-10-12-31(47)43-22/h3-9,11,13,22,41H,10,12,14-20H2,1-2H3,(H,42,48)(H,43,47)/t22-/m0/s1
InChIKeyCXYRRMQBPACTKO-QFIPXVFZSA-N
MW736.10 g/mol
LogP6.15
Rot. Bonds11

About 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 146206580) has the molecular formula C37H37Cl3N6O4 and a molecular weight of 736.10 g/mol. Its IUPAC name is 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID146206580
Molecular FormulaC37H37Cl3N6O4
Molecular Weight736.10 g/mol
Exact Mass734.19
IUPAC Name2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc(Cl)c1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C37H37Cl3N6O4/c1-49-30-13-29(44-35(40)27(30)17-46-19-37(20-46)14-32(48)42-18-37)26-8-4-6-24(34(26)39)23-5-3-7-25(33(23)38)28-11-9-21(36(45-28)50-2)15-41-16-22-10-12-31(47)43-22/h3-9,11,13,22,41H,10,12,14-20H2,1-2H3,(H,42,48)(H,43,47)/t22-/m0/s1
InChIKeyCXYRRMQBPACTKO-QFIPXVFZSA-N
XLogP6.15
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.10
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 146206580) is 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc(Cl)c1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is CXYRRMQBPACTKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H37Cl3N6O4/c1-49-30-13-29(44-35(40)27(30)17-46-19-37(20-46)14-32(48)42-18-37)26-8-4-6-24(34(26)39)23-5-3-7-25(33(23)38)28-11-9-21(36(45-28)50-2)15-41-16-22-10-12-31(47)43-22/h3-9,11,13,22,41H,10,12,14-20H2,1-2H3,(H,42,48)(H,43,47)/t22-/m0/s1.
What are the key properties of 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 736.10 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146206580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).