(3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde

C39H39N7O2 — CID 166672632

IUPAC(3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C=O)C4)cnc3o2)c1C
InChIInChI=1S/C39H39N7O2/c1-25-31(7-5-9-33(25)38-44-35-18-29(20-42-39(35)48-38)23-46-16-12-27(21-46)24-47)32-8-6-10-34(26(32)2)43-37-36-30(11-13-40-37)17-28(19-41-36)22-45-14-3-4-15-45/h5-11,13,17-20,24,27H,3-4,12,14-16,21-23H2,1-2H3,(H,40,43)/t27-/m1/s1
InChIKeyHMUGLKGVOZLHOT-HHHXNRCGSA-N
MW637.79 g/mol
LogP7.48
Rot. Bonds9

About (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde

(3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde (PubChem CID 166672632) has the molecular formula C39H39N7O2 and a molecular weight of 637.79 g/mol. Its IUPAC name is (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde
PubChem CID166672632
Molecular FormulaC39H39N7O2
Molecular Weight637.79 g/mol
Exact Mass637.32
IUPAC Name(3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C=O)C4)cnc3o2)c1C
InChIInChI=1S/C39H39N7O2/c1-25-31(7-5-9-33(25)38-44-35-18-29(20-42-39(35)48-38)23-46-16-12-27(21-46)24-47)32-8-6-10-34(26(32)2)43-37-36-30(11-13-40-37)17-28(19-41-36)22-45-14-3-4-15-45/h5-11,13,17-20,24,27H,3-4,12,14-16,21-23H2,1-2H3,(H,40,43)/t27-/m1/s1
InChIKeyHMUGLKGVOZLHOT-HHHXNRCGSA-N
XLogP7.48
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde?
The IUPAC name of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde (CID 166672632) is (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde?
The canonical SMILES for (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde is Cc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C=O)C4)cnc3o2)c1C.
What is the InChIKey of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde?
The InChIKey is HMUGLKGVOZLHOT-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H39N7O2/c1-25-31(7-5-9-33(25)38-44-35-18-29(20-42-39(35)48-38)23-46-16-12-27(21-46)24-47)32-8-6-10-34(26(32)2)43-37-36-30(11-13-40-37)17-28(19-41-36)22-45-14-3-4-15-45/h5-11,13,17-20,24,27H,3-4,12,14-16,21-23H2,1-2H3,(H,40,43)/t27-/m1/s1.
What are the key properties of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde?
(3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde has a molecular weight of 637.79 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 166672632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).