4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine

C24H34N6O2 — CID 167800023

IUPAC4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine
SMILESCOC(CCNc1nnc(NC[C@@H]2CCO[C@H]2c2ccnn2C)c2ccccc12)C(C)C
InChIInChI=1S/C24H34N6O2/c1-16(2)21(31-4)10-12-25-23-18-7-5-6-8-19(18)24(29-28-23)26-15-17-11-14-32-22(17)20-9-13-27-30(20)3/h5-9,13,16-17,21-22H,10-12,14-15H2,1-4H3,(H,25,28)(H,26,29)/t17-,21?,22+/m0/s1
InChIKeySPHGWTRKFIAMKB-QNGGVGCWSA-N
MW438.58 g/mol
LogP4.03
Rot. Bonds10

About 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine

4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine (PubChem CID 167800023) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine
PubChem CID167800023
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine
SMILESCOC(CCNc1nnc(NC[C@@H]2CCO[C@H]2c2ccnn2C)c2ccccc12)C(C)C
InChIInChI=1S/C24H34N6O2/c1-16(2)21(31-4)10-12-25-23-18-7-5-6-8-19(18)24(29-28-23)26-15-17-11-14-32-22(17)20-9-13-27-30(20)3/h5-9,13,16-17,21-22H,10-12,14-15H2,1-4H3,(H,25,28)(H,26,29)/t17-,21?,22+/m0/s1
InChIKeySPHGWTRKFIAMKB-QNGGVGCWSA-N
XLogP4.03
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine?
The IUPAC name of 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine (CID 167800023) is 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine.
What is the SMILES notation for 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine?
The canonical SMILES for 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine is COC(CCNc1nnc(NC[C@@H]2CCO[C@H]2c2ccnn2C)c2ccccc12)C(C)C.
What is the InChIKey of 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine?
The InChIKey is SPHGWTRKFIAMKB-QNGGVGCWSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-16(2)21(31-4)10-12-25-23-18-7-5-6-8-19(18)24(29-28-23)26-15-17-11-14-32-22(17)20-9-13-27-30(20)3/h5-9,13,16-17,21-22H,10-12,14-15H2,1-4H3,(H,25,28)(H,26,29)/t17-,21?,22+/m0/s1.
What are the key properties of 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine?
4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine has a molecular weight of 438.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxy-4-methylpentyl)-1-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]phthalazine-1,4-diamine is sourced from PubChem (CID 167800023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).