N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide

C24H27N3O2 — CID 122198706

IUPACN-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide
SMILESCOc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1
InChIInChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1
InChIKeyOKTGXQMSOIQCTJ-HXUWFJFHSA-N
MW389.50 g/mol
LogP3.96
Rot. Bonds6

About N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide

N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide (PubChem CID 122198706) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide
PubChem CID122198706
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC NameN-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide
SMILESCOc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1
InChIInChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1
InChIKeyOKTGXQMSOIQCTJ-HXUWFJFHSA-N
XLogP3.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vuf8504
CID 10247610
Risimtinib
CID 145351764
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10023176
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-phenyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266208
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)isoquinolin-1-amine
CID 49865668
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
N-(3-methyl-2-pyridinyl)-9H-xanthene-9-carboxamide
CID 1221732
5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10620661
N-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-3-(4-pyridin-2-yl-piperazin-1-yl)-propionamide
CID 10715654

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide?
The IUPAC name of N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide (CID 122198706) is N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide.
What is the SMILES notation for N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide?
The canonical SMILES for N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide is COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1.
What is the InChIKey of N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide?
The InChIKey is OKTGXQMSOIQCTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1.
What are the key properties of N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide?
N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide has a molecular weight of 389.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide is sourced from PubChem (CID 122198706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).