(5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C32H33Cl2N5O3 — CID 146206809

IUPAC(5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C32H33Cl2N5O3/c1-18(35)21-12-14-27(39-32(21)42-3)25-9-5-7-23(30(25)34)22-6-4-8-24(29(22)33)26-13-10-19(31(38-26)41-2)16-36-17-20-11-15-28(40)37-20/h4-10,12-14,18,20,36H,11,15-17,35H2,1-3H3,(H,37,40)/t18-,20-/m0/s1
InChIKeyGKUIQDGQEYXOIX-ICSRJNTNSA-N
MW606.55 g/mol
LogP6.19
Rot. Bonds10

About (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206809) has the molecular formula C32H33Cl2N5O3 and a molecular weight of 606.55 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206809
Molecular FormulaC32H33Cl2N5O3
Molecular Weight606.55 g/mol
Exact Mass605.20
IUPAC Name(5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C32H33Cl2N5O3/c1-18(35)21-12-14-27(39-32(21)42-3)25-9-5-7-23(30(25)34)22-6-4-8-24(29(22)33)26-13-10-19(31(38-26)41-2)16-36-17-20-11-15-28(40)37-20/h4-10,12-14,18,20,36H,11,15-17,35H2,1-3H3,(H,37,40)/t18-,20-/m0/s1
InChIKeyGKUIQDGQEYXOIX-ICSRJNTNSA-N
XLogP6.19
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146206809) is (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is GKUIQDGQEYXOIX-ICSRJNTNSA-N. The full InChI is InChI=1S/C32H33Cl2N5O3/c1-18(35)21-12-14-27(39-32(21)42-3)25-9-5-7-23(30(25)34)22-6-4-8-24(29(22)33)26-13-10-19(31(38-26)41-2)16-36-17-20-11-15-28(40)37-20/h4-10,12-14,18,20,36H,11,15-17,35H2,1-3H3,(H,37,40)/t18-,20-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 606.55 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).