N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide

C25H35N5O3 — CID 68545421

IUPACN-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
SMILESCOc1ccc2c(c1)c1c(cnn1CC(=O)NCCNCC1CCCCCCC1)c(=O)n2C
InChIInChI=1S/C25H35N5O3/c1-29-22-11-10-19(33-2)14-20(22)24-21(25(29)32)16-28-30(24)17-23(31)27-13-12-26-15-18-8-6-4-3-5-7-9-18/h10-11,14,16,18,26H,3-9,12-13,15,17H2,1-2H3,(H,27,31)
InChIKeyZLTRFMARBSDVRJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.96
Rot. Bonds8

About N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide

N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide (PubChem CID 68545421) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
PubChem CID68545421
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
SMILESCOc1ccc2c(c1)c1c(cnn1CC(=O)NCCNCC1CCCCCCC1)c(=O)n2C
InChIInChI=1S/C25H35N5O3/c1-29-22-11-10-19(33-2)14-20(22)24-21(25(29)32)16-28-30(24)17-23(31)27-13-12-26-15-18-8-6-4-3-5-7-9-18/h10-11,14,16,18,26H,3-9,12-13,15,17H2,1-2H3,(H,27,31)
InChIKeyZLTRFMARBSDVRJ-UHFFFAOYSA-N
XLogP2.96
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
The IUPAC name of N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide (CID 68545421) is N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide is COc1ccc2c(c1)c1c(cnn1CC(=O)NCCNCC1CCCCCCC1)c(=O)n2C.
What is the InChIKey of N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
The InChIKey is ZLTRFMARBSDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-29-22-11-10-19(33-2)14-20(22)24-21(25(29)32)16-28-30(24)17-23(31)27-13-12-26-15-18-8-6-4-3-5-7-9-18/h10-11,14,16,18,26H,3-9,12-13,15,17H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide has a molecular weight of 453.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide is sourced from PubChem (CID 68545421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).