(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

C25H29ClFN3O2 — CID 172536370

IUPAC(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
SMILESC[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1F
InChIInChI=1S/C25H29ClFN3O2/c1-24(14-32-13-21(24)27)30-6-2-15(3-7-30)18-8-16-10-22(28-12-17(16)9-20(18)26)29-23(31)19-11-25(19)4-5-25/h8-10,12,15,19,21H,2-7,11,13-14H2,1H3,(H,28,29,31)/t19-,21+,24-/m1/s1
InChIKeyVREMREMFFBRXBQ-NHCICSSKSA-N
MW457.98 g/mol
LogP4.93
Rot. Bonds4

About (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

(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 (PubChem CID 172536370) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172536370
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC Name(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
SMILESC[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1F
InChIInChI=1S/C25H29ClFN3O2/c1-24(14-32-13-21(24)27)30-6-2-15(3-7-30)18-8-16-10-22(28-12-17(16)9-20(18)26)29-23(31)19-11-25(19)4-5-25/h8-10,12,15,19,21H,2-7,11,13-14H2,1H3,(H,28,29,31)/t19-,21+,24-/m1/s1
InChIKeyVREMREMFFBRXBQ-NHCICSSKSA-N
XLogP4.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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
(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-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536313
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
(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
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 175855790
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536923
trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxamide
CID 172536838
(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
CID 172536619
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 163277811

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1F.
What is the InChIKey of (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?
The InChIKey is VREMREMFFBRXBQ-NHCICSSKSA-N. The full InChI is InChI=1S/C25H29ClFN3O2/c1-24(14-32-13-21(24)27)30-6-2-15(3-7-30)18-8-16-10-22(28-12-17(16)9-20(18)26)29-23(31)19-11-25(19)4-5-25/h8-10,12,15,19,21H,2-7,11,13-14H2,1H3,(H,28,29,31)/t19-,21+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.98 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172536370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).