N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide

C25H33N5O3 — CID 70907345

IUPACN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
SMILESCOc1ccc2c(c1)c1c(cnn1CC(=O)NCCN1CC[C@@H]3CCCCC3C1)c(=O)n2C
InChIInChI=1S/C25H33N5O3/c1-28-22-8-7-19(33-2)13-20(22)24-21(25(28)32)14-27-30(24)16-23(31)26-10-12-29-11-9-17-5-3-4-6-18(17)15-29/h7-8,13-14,17-18H,3-6,9-12,15-16H2,1-2H3,(H,26,31)/t17-,18?/m0/s1
InChIKeyMIBSMWMYKFXGCK-ZENAZSQFSA-N
MW451.57 g/mol
LogP2.53
Rot. Bonds6

About N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide

N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide (PubChem CID 70907345) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
PubChem CID70907345
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
SMILESCOc1ccc2c(c1)c1c(cnn1CC(=O)NCCN1CC[C@@H]3CCCCC3C1)c(=O)n2C
InChIInChI=1S/C25H33N5O3/c1-28-22-8-7-19(33-2)13-20(22)24-21(25(28)32)14-27-30(24)16-23(31)26-10-12-29-11-9-17-5-3-4-6-18(17)15-29/h7-8,13-14,17-18H,3-6,9-12,15-16H2,1-2H3,(H,26,31)/t17-,18?/m0/s1
InChIKeyMIBSMWMYKFXGCK-ZENAZSQFSA-N
XLogP2.53
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide with MolForge

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Related Compounds

N-[2-(cyclooctylmethylamino)ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
CID 68545421
N-(2-aminoethyl)-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
CID 68546413
N-[2-(cyclohexylmethylamino)ethyl]-2-(5-ethyl-8-methoxy-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide
CID 68542137
2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 20953559
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 47006373
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide
CID 68546760
2-(5,8-dimethyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid
CID 59004239
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20891897
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 20891901
2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 22513146
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7-methyl-3,4-dihydro-1H-pyrido[4,3-c]carbazol-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7-methyl-3,4-dihydro-1H-pyrido[4,3-c]carbazole
CID 15156569

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
The IUPAC name of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide (CID 70907345) is N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide.
What is the SMILES notation for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
The canonical SMILES for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide is COc1ccc2c(c1)c1c(cnn1CC(=O)NCCN1CC[C@@H]3CCCCC3C1)c(=O)n2C.
What is the InChIKey of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
The InChIKey is MIBSMWMYKFXGCK-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-28-22-8-7-19(33-2)13-20(22)24-21(25(28)32)14-27-30(24)16-23(31)26-10-12-29-11-9-17-5-3-4-6-18(17)15-29/h7-8,13-14,17-18H,3-6,9-12,15-16H2,1-2H3,(H,26,31)/t17-,18?/m0/s1.
What are the key properties of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide?
N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide has a molecular weight of 451.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-2-(8-methoxy-5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetamide is sourced from PubChem (CID 70907345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).