N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C29H34N4O2 — CID 172536827

IUPACN-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCc1cc2cnc(NC(=O)C3CC3c3ccccn3)cc2cc1C1CCN(C2(C)CCOC2)CC1
InChIInChI=1S/C29H34N4O2/c1-19-13-22-17-31-27(32-28(34)25-16-24(25)26-5-3-4-9-30-26)15-21(22)14-23(19)20-6-10-33(11-7-20)29(2)8-12-35-18-29/h3-5,9,13-15,17,20,24-25H,6-8,10-12,16,18H2,1-2H3,(H,31,32,34)
InChIKeyRPIRSQCPKHRCCK-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.04
Rot. Bonds5

About N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 172536827) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID172536827
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC NameN-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCc1cc2cnc(NC(=O)C3CC3c3ccccn3)cc2cc1C1CCN(C2(C)CCOC2)CC1
InChIInChI=1S/C29H34N4O2/c1-19-13-22-17-31-27(32-28(34)25-16-24(25)26-5-3-4-9-30-26)15-21(22)14-23(19)20-6-10-33(11-7-20)29(2)8-12-35-18-29/h3-5,9,13-15,17,20,24-25H,6-8,10-12,16,18H2,1-2H3,(H,31,32,34)
InChIKeyRPIRSQCPKHRCCK-UHFFFAOYSA-N
XLogP5.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277420
N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 170538519
trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 163277642
(2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
CID 172536860
trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277687
trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536266
N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide
CID 172536736
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 172536764
trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
CID 163277831
cis-(1S,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
CID 163277777
(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536724
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 172536305

Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 172536827) is N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is Cc1cc2cnc(NC(=O)C3CC3c3ccccn3)cc2cc1C1CCN(C2(C)CCOC2)CC1.
What is the InChIKey of N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is RPIRSQCPKHRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19-13-22-17-31-27(32-28(34)25-16-24(25)26-5-3-4-9-30-26)15-21(22)14-23(19)20-6-10-33(11-7-20)29(2)8-12-35-18-29/h3-5,9,13-15,17,20,24-25H,6-8,10-12,16,18H2,1-2H3,(H,31,32,34).
What are the key properties of N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 172536827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).