4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde

C28H33N3O2 — CID 158124527

IUPAC4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde
SMILESC=O.O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCCC4)c3)c2)c2c1CCCC2
InChIInChI=1S/C27H31N3O.CH2O/c31-27-25-14-4-3-13-24(25)26(29-30-27)17-19-7-5-9-21(15-19)22-10-6-8-20(16-22)18-28-23-11-1-2-12-23;1-2/h5-10,15-16,23,28H,1-4,11-14,17-18H2,(H,30,31);1H2
InChIKeyFRZQCBPAZKCDPV-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.75
Rot. Bonds6

About 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde

4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde (PubChem CID 158124527) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde.

Molecular Properties

Compound Name4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde
PubChem CID158124527
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde
SMILESC=O.O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCCC4)c3)c2)c2c1CCCC2
InChIInChI=1S/C27H31N3O.CH2O/c31-27-25-14-4-3-13-24(25)26(29-30-27)17-19-7-5-9-21(15-19)22-10-6-8-20(16-22)18-28-23-11-1-2-12-23;1-2/h5-10,15-16,23,28H,1-4,11-14,17-18H2,(H,30,31);1H2
InChIKeyFRZQCBPAZKCDPV-UHFFFAOYSA-N
XLogP4.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde?
The IUPAC name of 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde (CID 158124527) is 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde.
What is the SMILES notation for 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde?
The canonical SMILES for 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde is C=O.O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCCC4)c3)c2)c2c1CCCC2.
What is the InChIKey of 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde?
The InChIKey is FRZQCBPAZKCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O.CH2O/c31-27-25-14-4-3-13-24(25)26(29-30-27)17-19-7-5-9-21(15-19)22-10-6-8-20(16-22)18-28-23-11-1-2-12-23;1-2/h5-10,15-16,23,28H,1-4,11-14,17-18H2,(H,30,31);1H2.
What are the key properties of 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde?
4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde has a molecular weight of 443.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde is sourced from PubChem (CID 158124527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).