(3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol

C35H55N7O4 — CID 178049594

About (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol

(3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol (PubChem CID 178049594) has the molecular formula C35H55N7O4 and a molecular weight of 637.87 g/mol. Its IUPAC name is (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol.

Molecular Properties

• Compound Name: (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol
• PubChem CID: 178049594
• Molecular Formula: C35H55N7O4
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.43
• IUPAC Name: (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol
• SMILES: CCCCC(=O)N1CCN(c2cc(NN)cc([C@H](CC=O)CN3CC[C@@H](CCc4cc(OC)c5c(n4)NCCC5)C3)c2)CC1.CO
• InChI: InChI=1S/C34H51N7O3.CH4O/c1-3-4-7-33(43)41-16-14-40(15-17-41)30-20-27(19-29(21-30)38-35)26(11-18-42)24-39-13-10-25(23-39)8-9-28-22-32(44-2)31-6-5-12-36-34(31)37-28;1-2/h18-22,25-26,38H,3-17,23-24,35H2,1-2H3,(H,36,37);2H,1H3/t25-,26-;/m1./s1
• InChIKey: DZUUNVYGXHYHHA-JUJAXGASSA-N
• XLogP: 3.81
• TPSA: 136.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol?

The IUPAC name of (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol (CID 178049594) is (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol.

What is the SMILES notation for (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol?

The canonical SMILES for (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol is CCCCC(=O)N1CCN(c2cc(NN)cc([C@H](CC=O)CN3CC[C@@H](CCc4cc(OC)c5c(n4)NCCC5)C3)c2)CC1.CO.

What is the InChIKey of (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol?

The InChIKey is DZUUNVYGXHYHHA-JUJAXGASSA-N. The full InChI is InChI=1S/C34H51N7O3.CH4O/c1-3-4-7-33(43)41-16-14-40(15-17-41)30-20-27(19-29(21-30)38-35)26(11-18-42)24-39-13-10-25(23-39)8-9-28-22-32(44-2)31-6-5-12-36-34(31)37-28;1-2/h18-22,25-26,38H,3-17,23-24,35H2,1-2H3,(H,36,37);2H,1H3/t25-,26-;/m1./s1.

What are the key properties of (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol?

(3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol has a molecular weight of 637.87 g/mol, XLogP of 3.81, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol is sourced from PubChem (CID 178049594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).