N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine

C27H25N5 — CID 135268215

IUPACN'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine
SMILESCc1cc(Cc2nnc(NCCNc3cccc4ccccc34)c3ccccc23)ccn1
InChIInChI=1S/C27H25N5/c1-19-17-20(13-14-28-19)18-26-23-10-4-5-11-24(23)27(32-31-26)30-16-15-29-25-12-6-8-21-7-2-3-9-22(21)25/h2-14,17,29H,15-16,18H2,1H3,(H,30,32)
InChIKeyUBVKONBPZJCQGP-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.60
Rot. Bonds7

About N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine

N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine (PubChem CID 135268215) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine
PubChem CID135268215
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC NameN'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine
SMILESCc1cc(Cc2nnc(NCCNc3cccc4ccccc34)c3ccccc23)ccn1
InChIInChI=1S/C27H25N5/c1-19-17-20(13-14-28-19)18-26-23-10-4-5-11-24(23)27(32-31-26)30-16-15-29-25-12-6-8-21-7-2-3-9-22(21)25/h2-14,17,29H,15-16,18H2,1H3,(H,30,32)
InChIKeyUBVKONBPZJCQGP-UHFFFAOYSA-N
XLogP5.60
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The IUPAC name of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine (CID 135268215) is N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The canonical SMILES for N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine is Cc1cc(Cc2nnc(NCCNc3cccc4ccccc34)c3ccccc23)ccn1.
What is the InChIKey of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The InChIKey is UBVKONBPZJCQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5/c1-19-17-20(13-14-28-19)18-26-23-10-4-5-11-24(23)27(32-31-26)30-16-15-29-25-12-6-8-21-7-2-3-9-22(21)25/h2-14,17,29H,15-16,18H2,1H3,(H,30,32).
What are the key properties of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine?
N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine has a molecular weight of 419.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-naphthalen-1-ylethane-1,2-diamine is sourced from PubChem (CID 135268215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).