(3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine

C27H25N3O — CID 25115595

IUPAC(3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine
SMILESc1ccc(CN(Cc2ccccc2)[C@@H]2COc3cccc(-c4ccnnc4)c3C2)cc1
InChIInChI=1S/C27H25N3O/c1-3-8-21(9-4-1)18-30(19-22-10-5-2-6-11-22)24-16-26-25(23-14-15-28-29-17-23)12-7-13-27(26)31-20-24/h1-15,17,24H,16,18-20H2/t24-/m0/s1
InChIKeyVLVGYOMJXWGWMW-DEOSSOPVSA-N
MW407.52 g/mol
LogP5.15
Rot. Bonds6

About (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine

(3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine (PubChem CID 25115595) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine
PubChem CID25115595
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name(3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine
SMILESc1ccc(CN(Cc2ccccc2)[C@@H]2COc3cccc(-c4ccnnc4)c3C2)cc1
InChIInChI=1S/C27H25N3O/c1-3-8-21(9-4-1)18-30(19-22-10-5-2-6-11-22)24-16-26-25(23-14-15-28-29-17-23)12-7-13-27(26)31-20-24/h1-15,17,24H,16,18-20H2/t24-/m0/s1
InChIKeyVLVGYOMJXWGWMW-DEOSSOPVSA-N
XLogP5.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine (CID 25115595) is (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine is c1ccc(CN(Cc2ccccc2)[C@@H]2COc3cccc(-c4ccnnc4)c3C2)cc1.
What is the InChIKey of (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is VLVGYOMJXWGWMW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N3O/c1-3-8-21(9-4-1)18-30(19-22-10-5-2-6-11-22)24-16-26-25(23-14-15-28-29-17-23)12-7-13-27(26)31-20-24/h1-15,17,24H,16,18-20H2/t24-/m0/s1.
What are the key properties of (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine?
(3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 407.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibenzyl-5-pyridazin-4-yl-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 25115595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).