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

C30H29Cl2N5O2 — CID 146207043

IUPAC(5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cccc(CN)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C30H29Cl2N5O2/c1-39-30-18(16-34-17-20-12-14-27(38)36-20)11-13-26(37-30)24-9-4-7-22(29(24)32)21-6-3-8-23(28(21)31)25-10-2-5-19(15-33)35-25/h2-11,13,20,34H,12,14-17,33H2,1H3,(H,36,38)/t20-/m0/s1
InChIKeyYCJDIFGHESREJI-FQEVSTJZSA-N
MW562.50 g/mol
LogP5.62
Rot. Bonds9

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

(5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146207043) has the molecular formula C30H29Cl2N5O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146207043
Molecular FormulaC30H29Cl2N5O2
Molecular Weight562.50 g/mol
Exact Mass561.17
IUPAC Name(5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cccc(CN)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C30H29Cl2N5O2/c1-39-30-18(16-34-17-20-12-14-27(38)36-20)11-13-26(37-30)24-9-4-7-22(29(24)32)21-6-3-8-23(28(21)31)25-10-2-5-19(15-33)35-25/h2-11,13,20,34H,12,14-17,33H2,1H3,(H,36,38)/t20-/m0/s1
InChIKeyYCJDIFGHESREJI-FQEVSTJZSA-N
XLogP5.62
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146207043) is (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-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-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cccc(CN)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is YCJDIFGHESREJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29Cl2N5O2/c1-39-30-18(16-34-17-20-12-14-27(38)36-20)11-13-26(37-30)24-9-4-7-22(29(24)32)21-6-3-8-23(28(21)31)25-10-2-5-19(15-33)35-25/h2-11,13,20,34H,12,14-17,33H2,1H3,(H,36,38)/t20-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 562.50 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[3-[6-(aminomethyl)-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146207043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).