tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C38H40Cl2N8O4 — CID 135145931

IUPACtert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1c(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3Cl)c2Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C38H40Cl2N8O4/c1-38(2,3)52-37(51)48-16-13-30-29(21-48)44-35(46(30)4)36(50)45-28-10-6-8-26(32(28)40)25-7-5-9-27(31(25)39)43-34-33-23(11-14-41-34)17-22(18-42-33)19-47-15-12-24(49)20-47/h5-11,14,17-18,24,49H,12-13,15-16,19-21H2,1-4H3,(H,41,43)(H,45,50)/t24-/m1/s1
InChIKeyYMSZMVZQWHLVJA-XMMPIXPASA-N
MW743.70 g/mol
LogP7.19
Rot. Bonds7

About tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 135145931) has the molecular formula C38H40Cl2N8O4 and a molecular weight of 743.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID135145931
Molecular FormulaC38H40Cl2N8O4
Molecular Weight743.70 g/mol
Exact Mass742.25
IUPAC Nametert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1c(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3Cl)c2Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C38H40Cl2N8O4/c1-38(2,3)52-37(51)48-16-13-30-29(21-48)44-35(46(30)4)36(50)45-28-10-6-8-26(32(28)40)25-7-5-9-27(31(25)39)43-34-33-23(11-14-41-34)17-22(18-42-33)19-47-15-12-24(49)20-47/h5-11,14,17-18,24,49H,12-13,15-16,19-21H2,1-4H3,(H,41,43)(H,45,50)/t24-/m1/s1
InChIKeyYMSZMVZQWHLVJA-XMMPIXPASA-N
XLogP7.19
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.70
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 135145931) is tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cn1c(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3Cl)c2Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is YMSZMVZQWHLVJA-XMMPIXPASA-N. The full InChI is InChI=1S/C38H40Cl2N8O4/c1-38(2,3)52-37(51)48-16-13-30-29(21-48)44-35(46(30)4)36(50)45-28-10-6-8-26(32(28)40)25-7-5-9-27(31(25)39)43-34-33-23(11-14-41-34)17-22(18-42-33)19-47-15-12-24(49)20-47/h5-11,14,17-18,24,49H,12-13,15-16,19-21H2,1-4H3,(H,41,43)(H,45,50)/t24-/m1/s1.
What are the key properties of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 743.70 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 135145931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).