N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide

C25H30ClN5O2 — CID 59410857

IUPACN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIInChI=1S/C25H30ClN5O2/c1-2-4-24(32)28-12-14-30-13-3-5-20(30)17-31-25(33)21-10-11-27-16-22(21)23(29-31)15-18-6-8-19(26)9-7-18/h6-11,16,20H,2-5,12-15,17H2,1H3,(H,28,32)/t20-/m1/s1
InChIKeyDUKSTJYLQMPEER-HXUWFJFHSA-N
MW468.00 g/mol
LogP3.42
Rot. Bonds9

About N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide

N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 59410857) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide
PubChem CID59410857
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC NameN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIInChI=1S/C25H30ClN5O2/c1-2-4-24(32)28-12-14-30-13-3-5-20(30)17-31-25(33)21-10-11-27-16-22(21)23(29-31)15-18-6-8-19(26)9-7-18/h6-11,16,20H,2-5,12-15,17H2,1H3,(H,28,32)/t20-/m1/s1
InChIKeyDUKSTJYLQMPEER-HXUWFJFHSA-N
XLogP3.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.42
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-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide?
The IUPAC name of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide (CID 59410857) is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide?
The canonical SMILES for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide is CCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O.
What is the InChIKey of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide?
The InChIKey is DUKSTJYLQMPEER-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-2-4-24(32)28-12-14-30-13-3-5-20(30)17-31-25(33)21-10-11-27-16-22(21)23(29-31)15-18-6-8-19(26)9-7-18/h6-11,16,20H,2-5,12-15,17H2,1H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide?
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 468.00 g/mol, XLogP of 3.42, 9 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-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 59410857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).