N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

C28H32FN5O2 — CID 53055042

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCC(C(=O)NCC1CCN(Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C28H32FN5O2/c1-3-24(34-25-11-7-5-9-21(25)22-17-31-32(2)28(36)26(22)34)27(35)30-16-19-12-14-33(15-13-19)18-20-8-4-6-10-23(20)29/h4-11,17,19,24H,3,12-16,18H2,1-2H3,(H,30,35)
InChIKeyHBTOGWLRIKWIDA-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.01
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 53055042) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID53055042
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCC(C(=O)NCC1CCN(Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C28H32FN5O2/c1-3-24(34-25-11-7-5-9-21(25)22-17-31-32(2)28(36)26(22)34)27(35)30-16-19-12-14-33(15-13-19)18-20-8-4-6-10-23(20)29/h4-11,17,19,24H,3,12-16,18H2,1-2H3,(H,30,35)
InChIKeyHBTOGWLRIKWIDA-UHFFFAOYSA-N
XLogP4.01
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 95064518
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055058
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-phenylethyl)butanamide
CID 53044114
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055029
(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059407
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055027
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 53044116
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
CID 95059646
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
3-methyl-5-[(2R)-1-oxo-1-piperidin-1-ylbutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 95059380

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 53055042) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CCC(C(=O)NCC1CCN(Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is HBTOGWLRIKWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-3-24(34-25-11-7-5-9-21(25)22-17-31-32(2)28(36)26(22)34)27(35)30-16-19-12-14-33(15-13-19)18-20-8-4-6-10-23(20)29/h4-11,17,19,24H,3,12-16,18H2,1-2H3,(H,30,35).
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 489.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 53055042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).