methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate

C32H45N7O3 — CID 171807726

About methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate

methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate (PubChem CID 171807726) has the molecular formula C32H45N7O3 and a molecular weight of 575.76 g/mol. Its IUPAC name is methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate
• PubChem CID: 171807726
• Molecular Formula: C32H45N7O3
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.36
• IUPAC Name: methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate
• SMILES: COC(=O)C[C@H](CN1CC[C@@H](CCc2ccc(OC)c(N)n2)C1)c1cc(N2CCNCC2)cc(-n2nc(C)cc2C)c1
• InChI: InChI=1S/C32H45N7O3/c1-22-15-23(2)39(36-22)29-17-25(16-28(19-29)38-13-10-34-11-14-38)26(18-31(40)42-4)21-37-12-9-24(20-37)5-6-27-7-8-30(41-3)32(33)35-27/h7-8,15-17,19,24,26,34H,5-6,9-14,18,20-21H2,1-4H3,(H2,33,35)/t24-,26-/m1/s1
• InChIKey: NUIVLKBGYTXTRB-AOYPEHQESA-N
• XLogP: 3.49
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate?

The IUPAC name of methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate (CID 171807726) is methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate.

What is the SMILES notation for methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate?

The canonical SMILES for methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate is COC(=O)C[C@H](CN1CC[C@@H](CCc2ccc(OC)c(N)n2)C1)c1cc(N2CCNCC2)cc(-n2nc(C)cc2C)c1.

What is the InChIKey of methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate?

The InChIKey is NUIVLKBGYTXTRB-AOYPEHQESA-N. The full InChI is InChI=1S/C32H45N7O3/c1-22-15-23(2)39(36-22)29-17-25(16-28(19-29)38-13-10-34-11-14-38)26(18-31(40)42-4)21-37-12-9-24(20-37)5-6-27-7-8-30(41-3)32(33)35-27/h7-8,15-17,19,24,26,34H,5-6,9-14,18,20-21H2,1-4H3,(H2,33,35)/t24-,26-/m1/s1.

What are the key properties of methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate?

methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate has a molecular weight of 575.76 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate is sourced from PubChem (CID 171807726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).