propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate

C27H30ClN3O3 — CID 77266690

IUPACpropan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N(C)C1CCN(Cc2ccccc2Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C27H30ClN3O3/c1-19(2)33-27(32)24-8-6-15-29-26(24)30(3)22-14-16-31(18-22)17-20-7-4-5-9-25(20)34-23-12-10-21(28)11-13-23/h4-13,15,19,22H,14,16-18H2,1-3H3
InChIKeyUPNWFWQNMKCXSW-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.80
Rot. Bonds8

About propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate

propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate (PubChem CID 77266690) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate
PubChem CID77266690
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Namepropan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N(C)C1CCN(Cc2ccccc2Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C27H30ClN3O3/c1-19(2)33-27(32)24-8-6-15-29-26(24)30(3)22-14-16-31(18-22)17-20-7-4-5-9-25(20)34-23-12-10-21(28)11-13-23/h4-13,15,19,22H,14,16-18H2,1-3H3
InChIKeyUPNWFWQNMKCXSW-UHFFFAOYSA-N
XLogP5.80
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate (CID 77266690) is propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N(C)C1CCN(Cc2ccccc2Oc2ccc(Cl)cc2)C1.
What is the InChIKey of propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
The InChIKey is UPNWFWQNMKCXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-19(2)33-27(32)24-8-6-15-29-26(24)30(3)22-14-16-31(18-22)17-20-7-4-5-9-25(20)34-23-12-10-21(28)11-13-23/h4-13,15,19,22H,14,16-18H2,1-3H3.
What are the key properties of propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-[[2-(4-chlorophenoxy)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 77266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).