benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate

C29H35FN4O3 — CID 44603155

IUPACbenzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN(CCc2cccc(F)c2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H35FN4O3/c1-21-14-26(33-28(31)15-21)17-24-18-32-19-27(24)36-13-12-34(11-10-22-8-5-9-25(30)16-22)29(35)37-20-23-6-3-2-4-7-23/h2-9,14-16,24,27,32H,10-13,17-20H2,1H3,(H2,31,33)/t24-,27+/m1/s1
InChIKeyAMGDBQDOQXQKMM-SQHAQQRYSA-N
MW506.62 g/mol
LogP4.14
Rot. Bonds11

About benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate

benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate (PubChem CID 44603155) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
PubChem CID44603155
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Namebenzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN(CCc2cccc(F)c2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H35FN4O3/c1-21-14-26(33-28(31)15-21)17-24-18-32-19-27(24)36-13-12-34(11-10-22-8-5-9-25(30)16-22)29(35)37-20-23-6-3-2-4-7-23/h2-9,14-16,24,27,32H,10-13,17-20H2,1H3,(H2,31,33)/t24-,27+/m1/s1
InChIKeyAMGDBQDOQXQKMM-SQHAQQRYSA-N
XLogP4.14
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate (CID 44603155) is benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN(CCc2cccc(F)c2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is AMGDBQDOQXQKMM-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-21-14-26(33-28(31)15-21)17-24-18-32-19-27(24)36-13-12-34(11-10-22-8-5-9-25(30)16-22)29(35)37-20-23-6-3-2-4-7-23/h2-9,14-16,24,27,32H,10-13,17-20H2,1H3,(H2,31,33)/t24-,27+/m1/s1.
What are the key properties of benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 506.62 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 44603155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).