(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

C23H31N5O2 — CID 95059630

IUPAC(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCCN1CCCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H31N5O2/c1-3-19(22(29)24-12-15-27-13-8-4-5-9-14-27)28-20-11-7-6-10-17(20)18-16-25-26(2)23(30)21(18)28/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyIPNRDWZXLMWZML-IBGZPJMESA-N
MW409.53 g/mol
LogP2.83
Rot. Bonds6

About (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 95059630) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID95059630
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCCN1CCCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H31N5O2/c1-3-19(22(29)24-12-15-27-13-8-4-5-9-14-27)28-20-11-7-6-10-17(20)18-16-25-26(2)23(30)21(18)28/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyIPNRDWZXLMWZML-IBGZPJMESA-N
XLogP2.83
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 95064518
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-phenylethyl)butanamide
CID 53044114
3-methyl-5-[(2R)-1-oxo-1-piperidin-1-ylbutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 95059380
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
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
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059393
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059407

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 95059630) is (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CC[C@@H](C(=O)NCCN1CCCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is IPNRDWZXLMWZML-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-19(22(29)24-12-15-27-13-8-4-5-9-14-27)28-20-11-7-6-10-17(20)18-16-25-26(2)23(30)21(18)28/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3,(H,24,29)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 409.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 95059630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).