N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C28H38N4O4 — CID 170538468

IUPACN-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3C)CC2)COC[C@H]1O
InChIInChI=1S/C28H38N4O4/c1-3-28(18-36-17-24(28)33)32-8-6-31(7-9-32)23-13-20-14-25(29-16-21(20)12-19(23)2)30-26(34)22-15-27(22)4-10-35-11-5-27/h12-14,16,22,24,33H,3-11,15,17-18H2,1-2H3,(H,29,30,34)/t22?,24-,28+/m1/s1
InChIKeyZEIBTGPEDHSPNH-YDKINWPYSA-N
MW494.64 g/mol
LogP2.96
Rot. Bonds5

About N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 170538468) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID170538468
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC NameN-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3C)CC2)COC[C@H]1O
InChIInChI=1S/C28H38N4O4/c1-3-28(18-36-17-24(28)33)32-8-6-31(7-9-32)23-13-20-14-25(29-16-21(20)12-19(23)2)30-26(34)22-15-27(22)4-10-35-11-5-27/h12-14,16,22,24,33H,3-11,15,17-18H2,1-2H3,(H,29,30,34)/t22?,24-,28+/m1/s1
InChIKeyZEIBTGPEDHSPNH-YDKINWPYSA-N
XLogP2.96
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277823
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-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
(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
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
(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-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
(2S,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyl-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277591
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.5]octane-2-carboxamide
CID 163277536
(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-[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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 170538468) is N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3C)CC2)COC[C@H]1O.
What is the InChIKey of N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is ZEIBTGPEDHSPNH-YDKINWPYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-3-28(18-36-17-24(28)33)32-8-6-31(7-9-32)23-13-20-14-25(29-16-21(20)12-19(23)2)30-26(34)22-15-27(22)4-10-35-11-5-27/h12-14,16,22,24,33H,3-11,15,17-18H2,1-2H3,(H,29,30,34)/t22?,24-,28+/m1/s1.
What are the key properties of N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 170538468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).