(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C23H25ClN2O3 — CID 172536396

IUPAC(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1cc2cc(C3[C@H]4CCOC[C@@H]34)c(Cl)cc2cn1)[C@@H]1CC12CCOCC2
InChIInChI=1S/C23H25ClN2O3/c24-19-8-14-11-25-20(26-22(27)18-10-23(18)2-5-28-6-3-23)9-13(14)7-16(19)21-15-1-4-29-12-17(15)21/h7-9,11,15,17-18,21H,1-6,10,12H2,(H,25,26,27)/t15-,17+,18-,21?/m0/s1
InChIKeyZMGJMQPMAJBQQM-LVRAGINBSA-N
MW412.92 g/mol
LogP4.39
Rot. Bonds3

About (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 172536396) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID172536396
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1cc2cc(C3[C@H]4CCOC[C@@H]34)c(Cl)cc2cn1)[C@@H]1CC12CCOCC2
InChIInChI=1S/C23H25ClN2O3/c24-19-8-14-11-25-20(26-22(27)18-10-23(18)2-5-28-6-3-23)9-13(14)7-16(19)21-15-1-4-29-12-17(15)21/h7-9,11,15,17-18,21H,1-6,10,12H2,(H,25,26,27)/t15-,17+,18-,21?/m0/s1
InChIKeyZMGJMQPMAJBQQM-LVRAGINBSA-N
XLogP4.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536692
N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536865
(2R)-N-[7-chloro-6-[(3R,4R)-3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536842
N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536574
(2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 172536370
N-(6-bromo-7-chloroisoquinolin-3-yl)-5-oxaspiro[2.5]octane-2-carboxamide
CID 163277910
N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 170538454
(2R)-N-[7-chloro-6-[4-[(3S,4S)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277491
N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536589
(2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277493
N-[7-chloro-6-[(3S)-4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 164514511
N-(6-bromo-7-chloroisoquinolin-3-yl)-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 168877638

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 172536396) is (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is O=C(Nc1cc2cc(C3[C@H]4CCOC[C@@H]34)c(Cl)cc2cn1)[C@@H]1CC12CCOCC2.
What is the InChIKey of (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is ZMGJMQPMAJBQQM-LVRAGINBSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-19-8-14-11-25-20(26-22(27)18-10-23(18)2-5-28-6-3-23)9-13(14)7-16(19)21-15-1-4-29-12-17(15)21/h7-9,11,15,17-18,21H,1-6,10,12H2,(H,25,26,27)/t15-,17+,18-,21?/m0/s1.
What are the key properties of (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
(2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[7-chloro-6-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-7-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172536396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).