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(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

C28H38N4O4 — CID 163277823

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCC[C@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CCOCC6)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-/m0/s1
InChIKeyZEIBTGPEDHSPNH-SAYMBASOSA-N
MW494.64 g/mol
LogP2.96
Rot. Bonds5

About (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

(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 (PubChem CID 163277823) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163277823
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name(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
SMILESCC[C@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CCOCC6)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-/m0/s1
InChIKeyZEIBTGPEDHSPNH-SAYMBASOSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CCOCC6)ncc4cc3C)CC2)COC[C@H]1O.
What is the InChIKey of (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?
The InChIKey is ZEIBTGPEDHSPNH-SAYMBASOSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 163277823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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