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

C28H35ClFN3O3 — CID 172536692

IUPACN-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3Cl)CC2)CCOCC1F
InChIInChI=1S/C28H35ClFN3O3/c1-27(4-9-36-17-24(27)30)33-7-2-18(3-8-33)21-12-19-14-25(31-16-20(19)13-23(21)29)32-26(34)22-15-28(22)5-10-35-11-6-28/h12-14,16,18,22,24H,2-11,15,17H2,1H3,(H,31,32,34)
InChIKeyBGEORWWUGJSKKO-UHFFFAOYSA-N
MW516.06 g/mol
LogP5.34
Rot. Bonds4

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

N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 172536692) has the molecular formula C28H35ClFN3O3 and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID172536692
Molecular FormulaC28H35ClFN3O3
Molecular Weight516.06 g/mol
Exact Mass515.24
IUPAC NameN-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3Cl)CC2)CCOCC1F
InChIInChI=1S/C28H35ClFN3O3/c1-27(4-9-36-17-24(27)30)33-7-2-18(3-8-33)21-12-19-14-25(31-16-20(19)13-23(21)29)32-26(34)22-15-28(22)5-10-35-11-6-28/h12-14,16,18,22,24H,2-11,15,17H2,1H3,(H,31,32,34)
InChIKeyBGEORWWUGJSKKO-UHFFFAOYSA-N
XLogP5.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(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
(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-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
(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
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
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
trans-(1S,2S)-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 172536581
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 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) is N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3Cl)CC2)CCOCC1F.
What is the InChIKey of N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is BGEORWWUGJSKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN3O3/c1-27(4-9-36-17-24(27)30)33-7-2-18(3-8-33)21-12-19-14-25(31-16-20(19)13-23(21)29)32-26(34)22-15-28(22)5-10-35-11-6-28/h12-14,16,18,22,24H,2-11,15,17H2,1H3,(H,31,32,34).
What are the key properties of N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 516.06 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).