[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride

C29H24ClN5O4 — CID 118558311

IUPAC[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)OC(=O)C4CCCN4)cc3)cc2)nc2ccncc12
InChIInChI=1S/C29H23N5O4.ClH/c30-34-27(35)22-16-26(33-24-13-15-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(36)38-29(37)25-2-1-14-32-25;/h5-13,15-17,25,32H,1-2,14,30H2,(H,34,35);1H
InChIKeyUCHITCUQJFDTJH-UHFFFAOYSA-N
MW542.00 g/mol
LogP3.16
Rot. Bonds4

About [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride

[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 118558311) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride
PubChem CID118558311
Molecular FormulaC29H24ClN5O4
Molecular Weight542.00 g/mol
Exact Mass541.15
IUPAC Name[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)OC(=O)C4CCCN4)cc3)cc2)nc2ccncc12
InChIInChI=1S/C29H23N5O4.ClH/c30-34-27(35)22-16-26(33-24-13-15-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(36)38-29(37)25-2-1-14-32-25;/h5-13,15-17,25,32H,1-2,14,30H2,(H,34,35);1H
InChIKeyUCHITCUQJFDTJH-UHFFFAOYSA-N
XLogP3.16
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.00
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride (CID 118558311) is [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride is Cl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)OC(=O)C4CCCN4)cc3)cc2)nc2ccncc12.
What is the InChIKey of [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is UCHITCUQJFDTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4.ClH/c30-34-27(35)22-16-26(33-24-13-15-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(36)38-29(37)25-2-1-14-32-25;/h5-13,15-17,25,32H,1-2,14,30H2,(H,34,35);1H.
What are the key properties of [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride?
[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 542.00 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 118558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).