N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride

C27H32Cl2N4O3 — CID 24961030

IUPACN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOC1
InChIInChI=1S/C27H31ClN4O3.ClH/c28-21-9-7-19(8-10-21)16-25-23-5-1-2-6-24(23)27(34)32(30-25)17-22-4-3-13-31(22)14-12-29-26(33)20-11-15-35-18-20;/h1-2,5-10,20,22H,3-4,11-18H2,(H,29,33);1H/t20?,22-;/m1./s1
InChIKeyZJCPENIMFFKLGU-ATZSUDHOSA-N
MW531.48 g/mol
LogP3.68
Rot. Bonds8

About N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride

N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride (PubChem CID 24961030) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride
PubChem CID24961030
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC NameN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOC1
InChIInChI=1S/C27H31ClN4O3.ClH/c28-21-9-7-19(8-10-21)16-25-23-5-1-2-6-24(23)27(34)32(30-25)17-22-4-3-13-31(22)14-12-29-26(33)20-11-15-35-18-20;/h1-2,5-10,20,22H,3-4,11-18H2,(H,29,33);1H/t20?,22-;/m1./s1
InChIKeyZJCPENIMFFKLGU-ATZSUDHOSA-N
XLogP3.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride (CID 24961030) is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride is Cl.O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOC1.
What is the InChIKey of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride?
The InChIKey is ZJCPENIMFFKLGU-ATZSUDHOSA-N. The full InChI is InChI=1S/C27H31ClN4O3.ClH/c28-21-9-7-19(8-10-21)16-25-23-5-1-2-6-24(23)27(34)32(30-25)17-22-4-3-13-31(22)14-12-29-26(33)20-11-15-35-18-20;/h1-2,5-10,20,22H,3-4,11-18H2,(H,29,33);1H/t20?,22-;/m1./s1.
What are the key properties of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride?
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride has a molecular weight of 531.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxolane-3-carboxamide;hydrochloride is sourced from PubChem (CID 24961030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).