benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C32H32Cl2N4O6 — CID 58724395

IUPACbenzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H32Cl2N4O6/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40)/t21?,23?,26-,28?/m0/s1
InChIKeyBKERDRYEOQTUEZ-VPYJJNMBSA-N
MW639.54 g/mol
LogP5.42
Rot. Bonds9

About benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 58724395) has the molecular formula C32H32Cl2N4O6 and a molecular weight of 639.54 g/mol. Its IUPAC name is benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID58724395
Molecular FormulaC32H32Cl2N4O6
Molecular Weight639.54 g/mol
Exact Mass638.17
IUPAC Namebenzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H32Cl2N4O6/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40)/t21?,23?,26-,28?/m0/s1
InChIKeyBKERDRYEOQTUEZ-VPYJJNMBSA-N
XLogP5.42
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 58724395) is benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BKERDRYEOQTUEZ-VPYJJNMBSA-N. The full InChI is InChI=1S/C32H32Cl2N4O6/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40)/t21?,23?,26-,28?/m0/s1.
What are the key properties of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 639.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 58724395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).