8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C40H42ClN7O4 — CID 166516419

IUPAC8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C40H42ClN7O4/c1-3-52-39-26(19-42-22-28-11-14-36(49)45-28)10-13-34(47-39)33-9-5-8-32(38(33)41)31-7-4-6-30(24(31)2)25-16-17-48-35(18-25)44-21-27(40(48)51)20-43-23-29-12-15-37(50)46-29/h4-10,13,16-18,21,28-29,42-43H,3,11-12,14-15,19-20,22-23H2,1-2H3,(H,45,49)(H,46,50)/t28-,29+/m1/s1
InChIKeyBJZITCWDESQZCX-WDYNHAJCSA-N
MW720.27 g/mol
LogP5.19
Rot. Bonds13

About 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516419) has the molecular formula C40H42ClN7O4 and a molecular weight of 720.27 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID166516419
Molecular FormulaC40H42ClN7O4
Molecular Weight720.27 g/mol
Exact Mass719.30
IUPAC Name8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C40H42ClN7O4/c1-3-52-39-26(19-42-22-28-11-14-36(49)45-28)10-13-34(47-39)33-9-5-8-32(38(33)41)31-7-4-6-30(24(31)2)25-16-17-48-35(18-25)44-21-27(40(48)51)20-43-23-29-12-15-37(50)46-29/h4-10,13,16-18,21,28-29,42-43H,3,11-12,14-15,19-20,22-23H2,1-2H3,(H,45,49)(H,46,50)/t28-,29+/m1/s1
InChIKeyBJZITCWDESQZCX-WDYNHAJCSA-N
XLogP5.19
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.27
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

8-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515864
8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693537
8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693627
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170697159
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[2-[(2R)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515618
8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515425
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822322
8-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692632
8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692833
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516152
2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid
CID 166693289
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516465

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516419) is 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is CCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BJZITCWDESQZCX-WDYNHAJCSA-N. The full InChI is InChI=1S/C40H42ClN7O4/c1-3-52-39-26(19-42-22-28-11-14-36(49)45-28)10-13-34(47-39)33-9-5-8-32(38(33)41)31-7-4-6-30(24(31)2)25-16-17-48-35(18-25)44-21-27(40(48)51)20-43-23-29-12-15-37(50)46-29/h4-10,13,16-18,21,28-29,42-43H,3,11-12,14-15,19-20,22-23H2,1-2H3,(H,45,49)(H,46,50)/t28-,29+/m1/s1.
What are the key properties of 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 720.27 g/mol, XLogP of 5.19, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).