N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C27H34FN3O4 — CID 172536589

IUPACN-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3F)CC2)COCC1O
InChIInChI=1S/C27H34FN3O4/c1-26(16-35-15-23(26)32)31-6-2-17(3-7-31)20-10-18-12-24(29-14-19(18)11-22(20)28)30-25(33)21-13-27(21)4-8-34-9-5-27/h10-12,14,17,21,23,32H,2-9,13,15-16H2,1H3,(H,29,30,33)
InChIKeyNTDNNTANTBLLIL-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.46
Rot. Bonds4

About N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 172536589) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID172536589
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC NameN-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3F)CC2)COCC1O
InChIInChI=1S/C27H34FN3O4/c1-26(16-35-15-23(26)32)31-6-2-17(3-7-31)20-10-18-12-24(29-14-19(18)11-22(20)28)30-25(33)21-13-27(21)4-8-34-9-5-27/h10-12,14,17,21,23,32H,2-9,13,15-16H2,1H3,(H,29,30,33)
InChIKeyNTDNNTANTBLLIL-UHFFFAOYSA-N
XLogP3.46
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277941
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-[6-[1-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-7-fluoroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536577
N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 170538472
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
(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
(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
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
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
CID 163277846
(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-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 163277811
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 172536331

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 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) is N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3F)CC2)COCC1O.
What is the InChIKey of N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is NTDNNTANTBLLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-26(16-35-15-23(26)32)31-6-2-17(3-7-31)20-10-18-12-24(29-14-19(18)11-22(20)28)30-25(33)21-13-27(21)4-8-34-9-5-27/h10-12,14,17,21,23,32H,2-9,13,15-16H2,1H3,(H,29,30,33).
What are the key properties of N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172536589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).