2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride

C27H32ClN5O2 — CID 13476615

IUPAC2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCc4ccccc43)C2=O)CC1
InChIInChI=1S/C27H31N5O2.ClH/c28-20-22-9-6-12-29-25(22)31-17-15-30(16-18-31)13-3-4-14-32-24(33)19-27(26(32)34)11-5-8-21-7-1-2-10-23(21)27;/h1-2,6-7,9-10,12H,3-5,8,11,13-19H2;1H
InChIKeyWCNFAXCBJGMTHQ-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride

2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride (PubChem CID 13476615) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride
PubChem CID13476615
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCc4ccccc43)C2=O)CC1
InChIInChI=1S/C27H31N5O2.ClH/c28-20-22-9-6-12-29-25(22)31-17-15-30(16-18-31)13-3-4-14-32-24(33)19-27(26(32)34)11-5-8-21-7-1-2-10-23(21)27;/h1-2,6-7,9-10,12H,3-5,8,11,13-19H2;1H
InChIKeyWCNFAXCBJGMTHQ-UHFFFAOYSA-N
XLogP3.31
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride (CID 13476615) is 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride is Cl.N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCc4ccccc43)C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride?
The InChIKey is WCNFAXCBJGMTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.ClH/c28-20-22-9-6-12-29-25(22)31-17-15-30(16-18-31)13-3-4-14-32-24(33)19-27(26(32)34)11-5-8-21-7-1-2-10-23(21)27;/h1-2,6-7,9-10,12H,3-5,8,11,13-19H2;1H.
What are the key properties of 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride?
2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 494.04 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 13476615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).