1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine

C20H22N6O2 — CID 92534216

IUPAC1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine
SMILESC1=CO[C@H](/C=N\Nc2nnc(N/N=C\[C@@H]3CCC=CO3)c3ccccc23)CC1
InChIInChI=1S/C20H22N6O2/c1-2-10-18-17(9-1)19(23-21-13-15-7-3-5-11-27-15)25-26-20(18)24-22-14-16-8-4-6-12-28-16/h1-2,5-6,9-16H,3-4,7-8H2,(H,23,25)(H,24,26)/b21-13-,22-14-/t15-,16-/m0/s1
InChIKeyNVQOTXWCYFQIKD-ROXWWLGHSA-N
MW378.44 g/mol
LogP3.81
Rot. Bonds6

About 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine

1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine (PubChem CID 92534216) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine
PubChem CID92534216
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine
SMILESC1=CO[C@H](/C=N\Nc2nnc(N/N=C\[C@@H]3CCC=CO3)c3ccccc23)CC1
InChIInChI=1S/C20H22N6O2/c1-2-10-18-17(9-1)19(23-21-13-15-7-3-5-11-27-15)25-26-20(18)24-22-14-16-8-4-6-12-28-16/h1-2,5-6,9-16H,3-4,7-8H2,(H,23,25)(H,24,26)/b21-13-,22-14-/t15-,16-/m0/s1
InChIKeyNVQOTXWCYFQIKD-ROXWWLGHSA-N
XLogP3.81
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine (CID 92534216) is 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine is C1=CO[C@H](/C=N\Nc2nnc(N/N=C\[C@@H]3CCC=CO3)c3ccccc23)CC1.
What is the InChIKey of 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine?
The InChIKey is NVQOTXWCYFQIKD-ROXWWLGHSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-2-10-18-17(9-1)19(23-21-13-15-7-3-5-11-27-15)25-26-20(18)24-22-14-16-8-4-6-12-28-16/h1-2,5-6,9-16H,3-4,7-8H2,(H,23,25)(H,24,26)/b21-13-,22-14-/t15-,16-/m0/s1.
What are the key properties of 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine?
1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine has a molecular weight of 378.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(Z)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methylideneamino]phthalazine-1,4-diamine is sourced from PubChem (CID 92534216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).